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Littérature scientifique sur le sujet « Crystal Engineering Approach »

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Publié le 7 septembre 2023

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Articles de revues sur le sujet "Crystal Engineering Approach"

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Lutfiyah, Dhea Sultana, Lili Fitriani, Muhammad Taher et Erizal Zaini. « Crystal Engineering Approach in Physicochemical Properties Modifications of Phytochemical ». Science and Technology Indonesia 7, no 3 (28 juillet 2022) : 353–71. http://dx.doi.org/10.26554/sti.2022.7.3.353-371.

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Phytochemicals have been used to reduce the risk of diseases and maintain good health and well-being. However, most phytochemicals have a limitation in their physicochemical properties, which can be modified by reforming the shape of the crystals. Therefore, crystal engineering is a promising approach to optimize physicochemical characteristics of the active pharmaceutical ingredients (APIs) in a phytochemical without altering its pharmacological efficacy. Hence, this paper reviews current strategies for the use of crystal engineering to optimize physicochemical properties of phytochemicals, which is followed by the design of the synthesis and characterization of particular phytochemicals, including piperine (PIP), quercetin (QUE), curcumin (CUR), genistein (GEN), and myricetin (MYR). The literature indicates that crystal engineering of multicomponent crystals (MCCs) enhances phytochemical physicochemical properties, including solubility, dissolution rate, stability, and permeability. The MCCs provide a lower lattice energy and noncovalent bonding, which translate into lower melting points and weak intermolecular interactions that generate greater solubility, higher dissolution rate, and better stability of the APIs. Nevertheless, the absence of reported studies of phytochemical crystal engineering leads to a lack of variation in the selection of coformers, methods of preparation, and improvement of physicochemical properties. Therefore, more extensive evaluation of the design and physicochemical characteristics of phytochemicals using MCCs is necessary and manifests the opportunity to enhance the application of phytochemicals in the pharmaceutical industry.
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Paul, Mithun, et Gautam R. Desiraju. « Designing multi-component molecular crystals : a crystal engineering approach ». Acta Crystallographica Section A Foundations and Advances 73, a2 (1 décembre 2017) : C675. http://dx.doi.org/10.1107/s2053273317088982.

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Krishna, Gamidi, Ramesh Devarapalli, Garima Lal et C. Reddy. « Design of Mechanically Flexible Organic Crystals : A Crystal Engineering Approach ». Acta Crystallographica Section A Foundations and Advances 70, a1 (5 août 2014) : C648. http://dx.doi.org/10.1107/s2053273314093516.

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Utilization of organic single crystal materials is increasing day by day owing to their promising applications in organic light emitting diodes [1], organic solar cells, mechanochromic luminescence [2] and tablatability [3] of APIs etc. These desirable functions, especially mechanical properties, can be achieved by imparting soft nature in organic materials, however unfortunately there is no simple strategy to attain this. Till date all the findings are serendipitous discoveries, so a rational design strategy is necessary to accomplish such soft mechanical behavior in molecular crystals. Here we propose a design strategy to attain plastically deformable organic materials by introducing slip planes in the crystal structures. The high plasticity can be achieved by introducing hydrophobic groups, such as t-Bu, -OMe, -Me and multiple –Cl (or) –Br groups on -Ar building blocks, for example on naphthalene diimide (NDI), which leads to the formation of slip planes in the crystal structures (as shown in attached figure), hence facilitate the plastic (irreversible) bending [2].
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Mann, Stephen. « Biomineralization : a novel approach to crystal engineering ». Endeavour 15, no 3 (janvier 1991) : 120–25. http://dx.doi.org/10.1016/0160-9327(91)90155-5.

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Matsumoto, Yuji, Shingo Maruyama et Kenichi Kaminaga. « Compositionally graded crystals as a revived approach for new crystal engineering for the exploration of novel functionalities ». CrystEngComm 24, no 13 (2022) : 2359–69. http://dx.doi.org/10.1039/d2ce00041e.

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Anand, Rachna, Arun Kumar et Arun Nanda. « Pharmaceutical Co-Crystals - Design, Development and Applications ». Drug Delivery Letters 10, no 3 (10 septembre 2020) : 169–84. http://dx.doi.org/10.2174/2210303109666191211145144.

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Background: Solubility and dissolution profile are the major factors which directly affect the biological activity of a drug and these factors are governed by the physicochemical properties of the drug. Crystal engineering is a newer and promising approach to improve physicochemical characteristics of a drug without any change in its pharmacological action through a selection of a wide range of easily available crystal formers. Objective: The goal of this review is to summarize the importance of crystal engineering in improving the physicochemical properties of a drug, methods of design, development, and applications of cocrystals along with future trends in research of pharmaceutical co-crystals. Co-crystallization can also be carried out for the molecules which lack ionizable functional groups, unlike salts which require ionizable groups. Conclusion: Co-crystals is an interesting and promising research area amongst pharmaceutical scientists to fine-tune the physicochemical properties of drug materials. Co-crystallization can be a tool to increase the lifecycle of an older drug molecule. Crystal engineering carries the potential of being an advantageous technique than any other approach used in the pharmaceutical industry. Crystal engineering offers a plethora of biopharmaceutical and physicochemical enhancements to a drug molecule without the need of any pharmacological change in the drug.
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Lombardo, Giuseppe M., Antonio Rescifina, Ugo Chiacchio, Alessia Bacchi et Francesco Punzo. « A top–down approach to crystal engineering of a racemic Δ2-isoxazoline ». Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 70, no 1 (16 janvier 2014) : 172–80. http://dx.doi.org/10.1107/s2052520613030862.

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The crystal structure of racemic dimethyl (4RS,5RS)-3-(4-nitrophenyl)-4,5-dihydroisoxazole-4,5-dicarboxylate, C13H12N2O7, has been determined by single-crystal X-ray diffraction. By analysing the degree of growth of the morphologically important crystal faces, a ranking of the most relevant non-covalent interactions determining the crystal structure can be inferred. The morphological information is considered with an approach opposite to the conventional one: instead of searching inside the structure for the potential key interactions and using them to calculate the crystal habit, the observed crystal morphology is used to define the preferential lines of growth of the crystal, and then this information is interpreted by means of density functional theory (DFT) calculations. Comparison with the X-ray structure confirms the validity of the strategy, thus suggesting this top–down approach to be a useful tool for crystal engineering.
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Chopra, Deepak, et Dhananjay Dey. « Computational approaches towards crystal engineering in molecular crystals ». Acta Crystallographica Section A Foundations and Advances 70, a1 (5 août 2014) : C642. http://dx.doi.org/10.1107/s2053273314093577.

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The investigation of a large number of crystal structures has resulted in the development of the area of crystal engineering, which involves the study of intermolecular interactions in crystalline solids [1]. It is now of importance to understand the nature and energetics associated with different interactions [2] which influence the crystal packing. In this regard, different computational approaches (utilizing PIXEL and TURBOMOLE) have been developed which aid in the understanding of intra- and intermolecular interactions (for example, hydrogen and halogen bonding) in molecular crystals. This approach has been successfully applied in different classes of molecules [3]. These approaches can be combined with topological analysis of the electron density using the quantum theory of atoms in molecules (QTAIM) (in absence of high quality crystals for experimental electron density studies). In order to validate the above-mentioned methodology, we have performed a comprehensive analysis of a series of synthesized fluoro-derivatives of N'-phenylbenzimidamide to gain quantitative insights into different interactions which accompany crystal formation. The packing of the molecules has contributions from strong N-H...N, weak N-H...π [Fig 1], C-H...N, C-H...F, and C-H...π intermolecular interactions along with π-π stacking. In addition to that, ubiquitous H...H contacts are also present in the solid state. This methodology can be extended to include cocrystals, polymorphs (including solvates) and protein-ligand interactions at the active site.
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Chen, Jia-Mei, Zi-Zhou Wang, Chuan-Bin Wu, Song Li et Tong-Bu Lu. « Crystal engineering approach to improve the solubility of mebendazole ». CrystEngComm 14, no 19 (2012) : 6221. http://dx.doi.org/10.1039/c2ce25724f.

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Talatahari, Babak, Mahdi Azizi, Siamak Talatahari, Mohamad Tolouei et Pooya Sareh. « Crystal structure optimization approach to problem solving in mechanical engineering design ». Multidiscipline Modeling in Materials and Structures 18, no 1 (1 mars 2022) : 1–23. http://dx.doi.org/10.1108/mmms-10-2021-0174.

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PurposeIn this paper, the authors aim to examine and comparatively evaluate a recently-developed metaheuristic called crystal structure algorithm (CryStAl) – which is inspired by the symmetries in the internal structure of crystalline solids – in solving engineering mechanics and design problems.Design/methodology/approachA total number of 20 benchmark mathematical functions are employed as test functions to evaluate the overall performance of the proposed method in handling various functions. Moreover, different classical and modern metaheuristic algorithms are selected from the optimization literature for a comparative evaluation of the performance of the proposed approach. Furthermore, five well-known mechanical design examples are utilized to examine the capability of the proposed method in dealing with challenging optimization problems.FindingsThe results of this study indicated that, in most cases, CryStAl produced more accurate outputs when compared to the other metaheuristics examined as competitors.Research limitations/implicationsThis paper can provide motivation and justification for the application of CryStAl to solve more complex problems in engineering design and mechanics, as well as in other branches of engineering.Originality/valueCryStAl is one of the newest metaheuristic algorithms, the mathematical details of which were recently introduced and published. This is the first time that this algorithm is applied to solving engineering mechanics and design problems.
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Thèses sur le sujet "Crystal Engineering Approach"

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Hurley, Evan Patrick. « A crystal engineering approach for the design of multicomponent crystals and assembly of nano-scale architectures ». Diss., Kansas State University, 2013. http://hdl.handle.net/2097/16004.

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Doctor of Philosophy
Department of Chemistry
Christer B. Aakeroy
The work presented in this thesis has demonstrated that supramolecular synthons can be used to make multicomponent crystals, and various synthons can be combined to make supermolecules. The synthons can also be used to construct nanoscale assemblies. Molecules containing single and multiple hydrogen-bond (HB) and halogen-bond (XB) acceptor sites have been synthesized in an effort to carry out supramolecular synthesis in order to establish a reliable hierarchy for intermolecular interactions. Pyrazole-based molecules have been made, combined with various carboxylic acids, and characterized using infrared (IR) spectroscopy to give a success rate of 55-70%. Reactions that gave a positive result were converted to solution experiments, and crystals were grown and characterized using single-crystal X-ray diffraction (XRD). The co-crystals display infinite 1-D chains with the intended stoichiometry and structural landscape on 6/6 occasions. The salts, on the other hand, display unpredictable stoichiometry and structural landscape on 5/5 occasions. Furthermore, the electrostatic charge on the primary hydrogen-bond acceptor, N(pyz), can be altered by adding a nitro, R-NO2, covalent handle to the backbone of the pyrazole molecule. Addition of a strongly electron withdrawing group significantly lowered the charge on the pyrazole nitrogen atom and, in turn, lowered the supramolecular yield to 10%. Ditopic molecules containing pyrazole and pyridine on the same molecular backbone were synthesized and characterized using 1H NMR. The molecules were co-crystallized with carboxylic acids, and the resulting solids were characterized using IR spectroscopy. The solids could then be classified as co-crystal or salt using specific markers in the IR spectrum. Single-crystal XRD was used to observe the intermolecular interactions in the co-crystals and salts, and the co-crystals were assigned to two groups: Group 1 (2) and Group 2 (2). The salts (4) show more unpredictability with stoichiometry and structural landscape. A library of ditopic molecules containing triazole and pyridine acceptor sites were synthesized and characterized using 1H and 13C NMR. The molecules were co-crystallized with carboxylic acids and the resulting solids were characterized using IR spectroscopy which demonstrated a 100% supramolecular yield whenever a pyridine moiety was present, consistent with results from Chapter 3. Single-crystal XRD was used to identify the intermolecular interactions in the co-crystals (2) and salt (1), and the results show that triazole can compete with pyridine for hydrogen bond donors. A library of ditopic molecules was also used for halogen-bonding (XB) studies with a series of activated iodine and bromine-based donors. The results show that iodine donors have a higher success rate range (12.5-75%) compared to bromine donors (16.7-50%) based on results obtained from IR spectra. Furthermore, the results from the XRD show that pyrazole nitrogen atoms can compete with pyridine for forming XB, and two groups of supramolecular synthons were observed. Finally, relatively weak non-covalent interactions, HB and XB, can influence the assembly of nanoparticles based on IR spectroscopy and TEM images. The assembly of the particles is influenced by specific capping ligands, which were synthesized and characterized using 1H, 13C and 19F NMR. The results demonstrate that relatively weak non-covalent interactions based on HB and XB interactions can influence nanoparticle assembly.
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Fischer, Christopher Carl. « A machine learning approach to crystal structure prediction ». Thesis, Massachusetts Institute of Technology, 2007. http://hdl.handle.net/1721.1/42132.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2007.
Includes bibliographical references (p. 137-147).
This thesis develops a machine learning framework for predicting crystal structure and applies it to binary metallic alloys. As computational materials science turns a promising eye towards design, routine encounters with chemistries and compositions lacking experimental information will demand a practical solution to structure prediction. We review the ingredients needed to solve this problem and focus on structure search. This thesis develops and argues for a search strategy utilizing a combination of machine learning and modern quantum mechanical methods. Structure correlations in a binary alloy database are extracted using probabilistic graphical models. Specific correlations are shown to reflect well-known structure stabilizing mechanisms. Two probabilistic models are investigated to represent correlation: an undirected graphical model known as a cumulant expansion, and a mixture model. The cumulant expansion is used to efficiently guide Density Functional Theory predictions of compounds in the Ag-Mg, Au-Zr, and Li-Pt alloy systems. Cross-validated predictions of compounds present in 1335 binary alloys are used to demonstrate predictive ability over a wide range of chemistries - providing both efficiency and confidence to the search problem. Inconsistencies present in the cumulant expansion are analyzed, and a formal correction is developed. Finally, a probabilistic mixture model is investigated as a means to represent correlation in a compact way. The mixture model leads to a significant reduction in model complexity while maintaining a level of prediction performance comparable to the cumulant expansion. Further analysis of the mixture model is performed in the context of classification. Unsupervised learning of alloy classes or groups is shown to reflect clear chemical trends.
by Christopher Carl Fischer.
Ph.D.
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Bande, Gilbert. « A combined approach for analysis of single crystal nickel base superalloys / ». Thesis, McGill University, 2001. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=37868.

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The purpose of this research is to develop a new tool for mechanical design and analysis of single crystal (SC) nickel base superalloys used in gas turbine engine components. The principle of this tool is based on the extension of the predictive models for isotropic material behavior to anisotropic materials such as SC nickel, base superalloys. This objective is achieved by combining the two main approaches used in the literature for SC materials development: the macroscopic approach and the microscopic approach. For that reason, this theory is designated as the "combined approach " (CA).
The structure of the CA theory requires two main elements: a viscoplastic model (that admits a yield function) and a slip factor. The viscoplastic model describes the behavior of the material in the macroscopic level. Conversely, the slip factor based on the crystallographic theory, accounts for the micro-slip state that dominates SC materials during deformation.
In order to determine the slip factor, a preliminary slip trace study of the crystal is established. Also to determine material constants from experimental data, a procedure has been developed to reduce the 3D basic equations into a one-dimensional form. The model has been evaluated for its predictive capability on SC material behavior including orientation dependence of the initial yielding, tension/compression asymmetry, stress-strain response, fully reversed cyclic response, creep response and relaxation response. In almost all the cases, good correlation has been observed between the predicted responses and experimental data, when available. Furthermore, it is believable that the CA can be successfully used for many other SC materials such as the body-centered-cubic (b.c.c) or the hexagonal-closed-packet (h.c.p). In view of all these results, the CA theory seems to offer the greatest promise in this regard. Limitations and future development needs are discussed.
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Zgola, Melissa Lee. « A triage approach to streamline environmental footprinting : a case study for liquid crystal displays ». Thesis, Massachusetts Institute of Technology, 2011. http://hdl.handle.net/1721.1/69482.

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Thesis (S.M. in Technology and Policy)--Massachusetts Institute of Technology, Engineering Systems Division, 2011.
Cataloged from PDF version of thesis.
Includes bibliographical references (p. 64-69).
Quantitative environmental performance evaluation methods are desired given the growing certification and labeling landscape for consumer goods. Challenges associated with existing methods, such as life cycle assessment (LCA), may be prohibitive for complex goods such as information technology (IT). Conventional LCA is resource-intensive and lacks harmonized guidance for incorporating uncertainty. Current methods to streamline LCA may amplify uncertainty, undermining robustness. Despite high uncertainty, effective and efficient streamlining approaches may be possible. A methodology is proposed to identify high-impact activities within the life cycle of a specific product class for a streamlined assessment with a high degree of inherent uncertainty. First, a screening assessment is performed using Monte Carlo simulations, applying existing activity (materials and processes), impact, and uncertainty data, to identify elements with the most leverage to reduce overall environmental impact uncertainty. This data triage is informed by sensitivity analysis parameters produced by the simulations. Targeted data collection is carried out for key activities until overall uncertainty is reduced to the point where a product classes' impact probability distribution is distinct from others within a specified error rate. In this thesis, we find that triage and prioritization are possible despite high uncertainty. The methodology was applied to the case study of liquid crystal display (LCD) classes, producing a clear hierarchy of data importance to reduce uncertainty of the overall impact result. Specific data collection was only required for a subset of processes and activities (22 out of about 50) to enable discrimination of LCDs with a low error rate (9%). Most of these priority activities relate to manufacturing and use phases. The number of priority activities targeted may be balanced with the level to which they are able to be specified. It was found that ostensible product attributes alone are insufficient to discriminate with low error, even at high levels of specificity. This quantitative streamlining method is ideal for complex products for which there is great uncertainty in data collection and modeling. This application of this method may inform early product design decisions and enable harmonization of standardization efforts.
by Melissa Lee Zgola.
S.M.in Technology and Policy
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Chatterjee, S. « Towards the total synthesis of multiplolide A, feigrisolide B and pandangolide 1 using chiron approach and exploration of click reaction in crystal engineering ». Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2008. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2675.

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Leidermark, Daniel. « Modelling of constitutive and fatigue behaviour of a single-crystal nickel-base superalloy ». Licentiate thesis, Linköping University, Linköping University, Solid Mechanics, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-56288.

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In this licentiate thesis the work done in the project KME410 will be presented. The overall objective of this project is to evaluate and develop tools for designing against fatigue in single-crystal nickel-base superalloys in gas turbines. Experiments have been done on single-crystal nickel-base superalloy specimens in order to investigate the mechanical behaviour of the material. The constitutive behaviour has been modelled and verified by simulations of the experiments. Furthermore, the  microstructural degradation during long-time ageing has been investigated with  respect to the component’s yield limit. The effect has been included in the  constitutive model by lowering the resulting yield limit. Finally, the fatigue crack  initiation of a component has been analysed and modelled by using a critical plane approach.

This thesis is divided into three parts. In the first part the theoretical framework, based upon continuum mechanics, crystal plasticity and the critical plane approach, is derived. This framework is then used in the second part, which consists of three included papers. Finally, in the third part, details are presented of the used  numerical procedures.

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McKellar, Scott Campbell. « Crystal engineering approaches to solid-state pharmaceutical systems ». Thesis, University of Strathclyde, 2012. http://oleg.lib.strath.ac.uk:80/R/?func=dbin-jump-full&object_id=18024.

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Control of a solid drug's physical form is an important stage of drug development, in order to best optimise the physicochemical properties of the drug. It is also important for intellectual property and regulatory considerations. Commonly, optimisation of a solid drug form moves beyond controlling the solid-state and actively manipulating it, via salt formation, co-crystal synthesis or inclusion complexation, for example. Presented in this work are three distinct approaches to the control and development of solid-state form of organic molecules and pharmaceuticals. The first of these approaches reports a novel, relatively simple technique for polymorph screening of compounds that are thermally stable, wherein homopolymer surface interactions direct the polymorph of a drug recrystallising from the supercooled melt. The study carried out demonstrates the ability to selectively crystallise the a polymorph of indomethacin using specific polymer substrates. The second theme details a crystal engineering strategy for a drug molecule to obtain a novel solid form. It is shown how knowledge of intermolecular hydrogen bonded supramolecular synthons can be exploited to rationally select potential co-crystal formers based on the likely growth unit formed. The structure of the co-crystal, solved using single-crystal X-ray diffraction, is reported and verifies the design strategy. The potential to enhance a drug's properties is demonstrated by an increased melting point compared to the native drug form, such that the liquid drug becomes a stable solid at room temperature. There is also an improved intrinsic dissolution rate as a direct result of the application of the methodology. In the last chapter, a systematic structural investigation of cyclodextrin inclusion complexes with an isomeric series of guest molecules has generated a large number of single-crystal structures and X-ray powder diffraction patterns. These provide structural understanding of these systems and highlight isostructural trends that can be used to make some general structural predictions. A heavy emphasis is placed on the method used to synthesise the crystalline inclusion complex and the structural role of cosolvents. A complementary solution-state investigation was also performed to detail the solution-state chemistry of these systems and enable the relationship between solution-state and solid-state complexation to be investigated.
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Adler, Philip David Felix. « Crystalline cheminformatics : big data approaches to crystal engineering ». Thesis, University of Southampton, 2015. https://eprints.soton.ac.uk/410940/.

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Statistical approaches to chemistry, under the umbrella of cheminformatics, are now widespread - in particular as a part of quantitative activity structure relationship and quantitative property structure relationship studies on candidate pharmaceutical studies. Using such approaches on legacy data has widely been termed “taking a big data approach”, and finds ready application in cohort medicinal studies and psychological studies. Crystallography is a field ripe for these approaches, owing in no small part to its history as a field which, by necessity, adopted digital technologies relatively early on as a part of X-ray crystallographic techniques. A discussion of the historical background of crystallography, crystallographic engineering and of the pertinent areas of cheminformatics, which includes programming, databases, file formats, and statistics is given as background to the presented research. Presented here are a series of applications of Big Data techniques within the field of crystallography. Firstly, a naıve attempt at descriptor selection was attempted using a family of sulphonamide crystal structures and glycine crystal structures. This proved to be unsuccessful owing to the very large number of available descriptors and the very small number of true glycine polymorphs used in the experiment. Secondly, an attempt to combine machine learning model building with feature selection was made using co-crystal structures obtained from the Cambridge Structural Database, using partition modelling. This method established sensible sets of descriptors which would act as strong predictors for the formation of co-crystals, however, validation of the models by using them to make predictions demonstrated the poor predictive power of the models, and let to the uncovering of a number of weaknesses therein. Thirdly, a homologous series of fluorobenzeneanilides were used as a test bed for a novel, invariant topological descriptor. The descriptor itself is based from graph theoretical techniques, and is derived from the patterns of close-contacts within the crystal structure. Fluorobenzeneanilides present an interesting case in this context, because of the historical understanding that fluorine is rarely known to be a component in a hydrogen bonding system. Regardless, the descriptor correlates with the melting point of the fluorobenzeneanilides, with one exception. The reasons for this exception are explored. In addition, a comparison of categorisations of the crystal structure using more traditional “by-eye” techniques, and groupings of compounds by shared values of the invariant descriptor were undertaken. It is demonstrated that the novel descriptor does not simply act a proxy for the arrangement of the molecules in the crystal lattice- intuitively similar structures have different values for the descriptor while very different structures can have similar values. This is evidence that the general trend of exploring intermolecular contacts in isolation from other influences over lattice formation. The correlation of the descriptor with melting point in this context suggests that the properties of crystalline material are not only products of their lattice structure. Also presented as part of all of the case studies is an illustration of some weaknesses of the methodology, and a discussion of how these difficulties can be overcome, both by individual scientists and by necessary alterations to the collective approach to recording crystallographic experiments.
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Martin, Craig Robert Leslie. « Crystal engineering approaches to controlling the formation of molecular complexes and their polymorphs ». Thesis, University of Glasgow, 2012. http://theses.gla.ac.uk/3154/.

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This work aimed to investigate and exploit the hydrogen bonds generated between heterocyclic aromatic compounds, namely benzimidazole and imidazole, and the carboxylic acid group. The flexible but robust hydrogen bonds generated have been used to create molecular complexes, using practical and relevant co-molecules. A systematic approach has been used in the selection of co-molecules on the basis of crystal engineering principles. A library of robust hydrogen bonds and primary structural motifs has been generated, which has been used to explain the solid-state assembly of the collection of molecular complexes produced in this work and in related published structures. The similarities in hydrogen bond strength, bonding motifs and proton transfer behaviour between very dissimilar molecular complexes have been remarkable. The opposite is also true in other examples, with very similar molecular complexes showing remarkable differences, but overall, a picture is built up of predictable use of crystal engineering principles in designing molecular complexes with anticipated structural and packing features. The phenomenon of polymorphism, widely known but poorly understood, is essential to many industrial processes. A primary aim of this work was to promote and control the formation of molecular complex polymorphs through varying crystallisation conditions. Co-crystallisations involving benzimidazole with the whole series of halo-benzoic acid molecules were scrutinised and polymorphism found to be prominent throughout. Selective growth for individual forms has been achieved, offering the potential for polymorph selection, but not fully understood. The behaviour of the protons was investigated in the molecular complexes generated; proton transfer was prevalent. This was achieved through three methods; firstly with the use of variable temperature X-ray and neutron diffraction experiments on the product, by altering the levels of pH during the crystallisation process and lastly by introducing competing acceptor sites through co-molecule selection. A feasibility study into the use of the relatively new solvent-free crystallisation processes was undertaken. It was shown to be a successful technique in screening for polymorphs and molecular complexes.
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Nilamdeen, Mohamed Shezad. « An uncoupled multiphase approach towards modeling ice crystals in jet engines ». Thesis, McGill University, 2010. http://digitool.Library.McGill.CA:8881/R/?func=dbin-jump-full&object_id=92185.

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Livres sur le sujet "Crystal Engineering Approach"

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W, Janke, dir. Rugged free energy landscapes : Common computational approaches in spin glasses, structural glasses, and biological macromolecules. Berlin : Springer, 2008.

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Hwang, Ruey-Bing. Periodic Structures : Mode-Matching Approach and Applications in Electromagnetic Engineering. Wiley & Sons, Incorporated, John, 2012.

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Hwang, Ruey-Bing. Periodic Structures : Mode-Matching Approach and Applications in Electromagnetic Engineering. Wiley & Sons, Limited, John, 2012.

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Hwang, Ruey-Bing. Periodic Structures : Mode-Matching Approach and Applications in Electromagnetic Engineering. Wiley & Sons, Incorporated, John, 2012.

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Hwang, Ruey-Bing. Periodic Structures : Mode-Matching Approach and Applications in Electromagnetic Engineering. Wiley & Sons, Incorporated, John, 2012.

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Hwang, Ruey-Bing. Periodic Structures : Mode-Matching Approach and Applications in Electromagnetic Engineering. Wiley-IEEE Press, 2012.

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Chan, Ho-Kei. Engineering Columnar Crystals : A Novel Deposition Approach. Taylor & Francis Group, 2021.

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Ducruix, Arnaud, et Richard Giegé, dir. Crystallization of Nucleic Acids and Proteins. Oxford University Press, 1999. http://dx.doi.org/10.1093/oso/9780199636792.001.0001.

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Crystallography is the major method of determining structures of biological macromolecules yet crystallization techniques are still regarded as difficult to perform. This new edition of Crystallization of Nucleic Acids and Proteins: A Practical Approach continues in the vein of the first edition by providing a detailed and rational guide to producing crystals of proteins and nucleic acids of sufficient quantity and quality for diffraction studies. It has been thoroughly updated to include all the major new techniques such as the uses of molecular biology in structural biology (maximizing expression systems, sequence modifications to enable crystallization, and the introduction of anomalous scatterers); diagnostic analysis of prenucleation and nucleation by spectroscopic methods; and the two- dimensional electron crystallography of soluble proteins on planar lipid films. As well as an introduction to crystallogenesis, the other topics covered are: Handling macromolecular solutions, experimental design, seeding, proceeding from solutions to crystals Crystallization in gels Crystallization of nucleic acid complexes and membrane proteins Soaking techniques Preliminary characterization of crystals in order to tell whether they are suitable for diffraction studies. As with all Practical Approach books the protocols have been written by experienced researchers and are tried an tested methods. The underlying theory is brought together with the laboratory protocols to provide researchers with the conceptual and methodological tools necessary to exploit these powerful techniques. Crystallization of Nucleic Acids and Proteins: A Practical Approach 2e will be an invaluable manual of practical crystallization methods to researchers in molecular biology, crystallography, protein engineering, and biological chemistry.
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Krishnan, Kannan M. Principles of Materials Characterization and Metrology. Oxford University Press, 2021. http://dx.doi.org/10.1093/oso/9780198830252.001.0001.

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Characterization enables a microscopic understanding of the fundamental properties of materials (Science) to predict their macroscopic behavior (Engineering). With this focus, the book presents a comprehensive discussion of the principles of materials characterization and metrology. Characterization techniques are introduced through elementary concepts of bonding, electronic structure of molecules and solids, and the arrangement of atoms in crystals. Then, the range of electrons, photons, ions, neutrons and scanning probes, used in characterization, including their generation and related beam-solid interactions that determine or limit their use, are presented. This is followed by ion-scattering methods, optics, optical diffraction, microscopy, and ellipsometry. Generalization of Fraunhofer diffraction to scattering by a three-dimensional arrangement of atoms in crystals, leads to X-ray, electron, and neutron diffraction methods, both from surfaces and the bulk. Discussion of transmission and analytical electron microscopy, including recent developments, is followed by chapters on scanning electron microscopy and scanning probe microscopies. It concludes with elaborate tables to provide a convenient and easily accessible way of summarizing the key points, features, and inter-relatedness of the different spectroscopy, diffraction, and imaging techniques presented throughout. The book uniquely combines a discussion of the physical principles and practical application of these characterization techniques to explain and illustrate the fundamental properties of a wide range of materials in a tool-based approach. Based on forty years of teaching and research, and including worked examples, test your knowledge questions, and exercises, the target readership of the book is wide, for it is expected to appeal to the teaching of undergraduate and graduate students, and to post-docs, in multiple disciplines of science, engineering, biology and art conservation, and to professionals in industry.
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Chapitres de livres sur le sujet "Crystal Engineering Approach"

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Hosseini, Mir Wais. « An Approach to the Crystal Engineering of Coordination Networks ». Dans Crystal Engineering : From Molecules and Crystals to Materials, 181–208. Dordrecht : Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4505-3_11.

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Yoshioka, Naoki. « Crystal Engineering Approach Toward Molecule-Based Magnetic Materials ». Dans Advances in Organic Crystal Chemistry, 669–88. Tokyo : Springer Japan, 2015. http://dx.doi.org/10.1007/978-4-431-55555-1_34.

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Singh, Lakhwinder, Sanjay Vohra et Manu Sharma. « A Brief Overview of Crystal Plasticity Approach for Computational Materials Modeling ». Dans Lecture Notes in Mechanical Engineering, 61–69. Singapore : Springer Singapore, 2020. http://dx.doi.org/10.1007/978-981-15-4059-2_5.

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Trask, Andrew V., et William Jones. « Crystal Engineering of Organic Cocrystals by the Solid-State Grinding Approach ». Dans Organic Solid State Reactions, 41–70. Berlin, Heidelberg : Springer Berlin Heidelberg, 2005. http://dx.doi.org/10.1007/b100995.

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Caro, Paul. « Molecular-Orbital Approach to Crystal-Field Theory for Transition Elements in Solids ». Dans Topics in Molecular Organization and Engineering, 577–97. Dordrecht : Springer Netherlands, 1988. http://dx.doi.org/10.1007/978-94-009-2851-0_19.

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Bag, Partha Pratim, et Pathik Sahoo. « Designing Metal-Organic Frameworks Based Photocatalyst for Specific Photocatalytic Reactions : A Crystal Engineering Approach ». Dans Environmental Chemistry for a Sustainable World, 141–86. Cham : Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-17638-9_6.

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Zheng, Lili, Wei Yuan et Harsha Badarinarayan. « Load Partitioning Mechanisms in Stainless Steel 440C by Crystal Plasticity Based Micromechanical Modeling Approach ». Dans Proceedings of the 3rd World Congress on Integrated Computational Materials Engineering (ICME 2015), 123–29. Cham : Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-48170-8_15.

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Zheng, Lili, Wei Yuan et Harsha Badarinarayan. « Load Partitioning Mechanisms in Stainless Steel 440C by Crystal Plasticity Based Micromechanical Modeling Approach ». Dans Proceedings of the 3rd World Congress on Integrated Computational Materials Engineering (ICME 2015), 123–29. Hoboken, NJ, USA : John Wiley & Sons, Inc., 2015. http://dx.doi.org/10.1002/9781119139508.ch15.

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Taylor, Robin, Frank H. Allen, Ian J. Bruno, Jason C. Cole, Magnus Kessler, Jos P. M. Lommerse et Marcel L. Verdonk. « The Development and Application of Knowledge-Based Approaches to Molecular Design ». Dans Crystal Engineering : From Molecules and Crystals to Materials, 243–60. Dordrecht : Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4505-3_14.

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Nagy, Zoltan K. « Crystallization Control Approaches and Models ». Dans Engineering Crystallography : From Molecule to Crystal to Functional Form, 289–300. Dordrecht : Springer Netherlands, 2017. http://dx.doi.org/10.1007/978-94-024-1117-1_17.

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Actes de conférences sur le sujet "Crystal Engineering Approach"

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Tballad, V. R., S. Brasselet, G. R. Desiraju et J. Zyss. « Octupolar Crystalline Structures for Quadratic Nonlinear Optics : A Dual Crystal and Propagative Engineering Approach ». Dans The European Conference on Lasers and Electro-Optics. Washington, D.C. : Optica Publishing Group, 1998. http://dx.doi.org/10.1364/cleo_europe.1998.ctuj4.

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Crystal engineering is increasingly turning towards functional materials. Octupolar . NLO active substances are expected to overcome many of the disadvantages posed by dipolar species. While octupolar non-linearity has been demonstrated at the molecular level, its demonstration in supramolecular crystalline systems remains a challenge. Trigonal, non- centrosymmetric assemblies of trigonal molecules lead to supramolecular octupolar networks. However, most trigonal molecules do not assemble into trigonal networks. In this work, the principles of crystal engineering have been used in the carry-over of molecular symmetry into the crystals structures of six related compounds. Supramolecular retrosynthesis of a trigonal network based on herringbone interactions leads to 2,4,6-triaryloxy-l,3,5-triazines as the starting materials. Six triazines are analyzed and their molecular non-linearities are measured by HLS experiments.
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Timofeeva, Tatiana V., Kyrill Suponitsky, Beatriz H. Cardelino et Ronald D. Clark. « Second-order nonlinear optical crystal susceptibility : computational approach ». Dans SPIE's International Symposium on Optical Science, Engineering, and Instrumentation, sous la direction de Manfred Eich et Mark G. Kuzyk. SPIE, 1999. http://dx.doi.org/10.1117/12.368279.

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Crnkic, Edin, Lijuan He et Yan Wang. « Loci Surface Guided Crystal Phase Transition Pathway Search ». Dans ASME 2011 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. ASMEDC, 2011. http://dx.doi.org/10.1115/detc2011-47750.

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Recently a periodic surface model was developed to assist geometric construction in computer-aided nano-design. This implicit surface model helps create super-porous nano structures parametrically and support crystal packing. In this paper, we propose a new approach for pathway search in phase transition simulation of crystal structures. The approach relies on the interpolation of periodic loci surface models. Respective periodic plane models are reconstructed from the positions of individual atoms at the initial and final states, and surface correspondence are found. With geometric constraints imposed based on physical and chemical properties of crystals, two surface interpolation methods are used to approximate the intermediate atom positions on the transition pathway in the full search of the minimum energy path. This hybrid approach integrates geometry information in configuration space and physics information to allow for efficient transition pathway search. The methods are demonstrated by examples of FeTi and VO2.
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Leung, Alan C., Peter Matic, Pier Paolo Delsanto et Martin Hirsekorn. « A Parametric Sonic Crystal Modal Analysis Using Finite Element Modeling ». Dans ASME 2004 International Mechanical Engineering Congress and Exposition. ASMEDC, 2004. http://dx.doi.org/10.1115/imece2004-59816.

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Sonic crystals are typically materials with millimeter scale arrays of acoustic resonators embedded in a matrix material. They provide sound attenuation in acoustic band gaps at frequencies approximately two orders of magnitude lower than those predicted by Bragg’s theory of reflection. There are many potential applications of sonic crystals as filters and frequency selective acoustic damping devices. Performance characteristics of single-cell and double cell based sonic crystal structures were computationally evaluated using finite element methods. In this work, the sonic crystal consisted of cylinder inclusions encased in a soft polymer coating and embedded in a block of epoxy matrix material. Parametric studies were performed to evaluate the effects of material properties of the inclusion, coating and matrix. Mode shapes were determined. A preliminary comparison with Local Interaction Simulation Approach (LISA) is presented. The influence of material property variation, without changing geometric features, on single-cell and double-cell sonic crystal performance is discussed.
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DeLucas, Lawrence J., William Crysel, Terry Bray, Marianna M. Long, Karen M. Moore et Lance Weise. « Protein Crystal Growth in Space, Past and Future ». Dans ASME 2001 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2001. http://dx.doi.org/10.1115/imece2001/ts-23407.

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Abstract The Center for Biophysical Sciences and Engineering (CBSE) at the University of Alabama at Birmingham has performed protein crystal growth experiments on more than 37 U.S. space shuttle missions. Results from these experiments have clearly demonstrated that the microgravity environment is beneficial in that a number of proteins crystallized were larger and of higher quality than their earth-grown counterparts. Improvement in crystal quality is judged by analysis of ultimate diffraction resolution, individual peak mosaicity, and electron density maps. There are now a number of protein crystals that exhibited resolution improvements of 0.5Å to 1.5Å. Mosaicity studies revealed dramatic decreases in peak widths for the microgravity-grown crystals. These microgravity results plus data from a variety of other investigators have stimulated various space agencies to support fundamental studies in macromolecular crystal growth processes. The CBSE has devoted substantial effort toward the development of dynamically-controlled crystal growth systems which allow scientists to optimize crystallization parameters on Earth or in space. These systems enable monitoring and control of the approach to nucleation and post-nucleation growth phases, thereby dramatically improving the crystal size and x-ray diffraction characteristics. The CBSE is currently designing a complete crystallographic laboratory for the International Space Station including: a crystal growth rack, which will support a variety of crystallization hardware systems; an x-ray diffraction rack for crystal characterization or a complete x-ray data set collection; and robotically-controlled crystal harvesting/cryopreservation systems that can be operated with minimal crew time via telerobotic and/or robotic procedures. Key elements of the x-ray system include unique x-ray focusing technology combined with a lightweight, low power source. The x-ray detection system is based on commercial CCD-based technology. This paper will describe the x-ray facility envisioned for the International Space Station.
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Eberhardsteiner, Lukas, Christian Hellmich et Stefan Scheiner. « Layered Water in Crystal Interfaces as Source for Bone Viscoelasticity : Arguments from a Multiscale Approach ». Dans Biomedical Engineering. Calgary,AB,Canada : ACTAPRESS, 2012. http://dx.doi.org/10.2316/p.2012.764-173.

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Chen, Rei-Shin, et Yih-Bin Lin. « Efficient approach for the calculation of transmission and reflection spectra of photonic crystal waveguide devices ». Dans SPIE NanoScience + Engineering, sous la direction de Elizabeth A. Dobisz et Louay A. Eldada. SPIE, 2011. http://dx.doi.org/10.1117/12.892002.

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Li, Jiangyu, et Dan Liu. « The Effective Electromechanical Moduli of Domain Engineered Ferroelectric Crystals ». Dans ASME 2003 International Mechanical Engineering Congress and Exposition. ASMEDC, 2003. http://dx.doi.org/10.1115/imece2003-41273.

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We present a micromechanical analysis to explain the enhanced electromechanical coupling of domain engineered ferroelectric single crystals. The theory starts with energy-minimization approach, where the energy minimizing domain configurations are characterized as the convex hull of the ferroelectric energy wells, and are constructed by multi-rank laminations. The electromechanical moduli of ferroelectric single crystal with engineered domain configuration can then be determined by the homogenization theory. Using this approach, we analyzed the engineered domain configuration in tetragonal single crystal BaTiO3 poled in <111> direction, where d33 70% higher than those poled in <001> direction has been demonstrated, consistent with experimental observation. It is also found that the two-variant domain configurations have higher enhancement than three-variant systems, suggesting an optimal domain configuration for the enhanced piezoelectric properties. The theory reveals the fundamental property enhancement mechanism in ferroelectric single crystals with engineered domain configuration, and offers insight on the design and optimization of ferroelectric single crystals with superior functional properties.
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Liu, T. Q., et C. S. Lynch. « Optimization of Relaxor Single Crystals for Bending Mode Applications ». Dans ASME 2002 International Mechanical Engineering Congress and Exposition. ASMEDC, 2002. http://dx.doi.org/10.1115/imece2002-33995.

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Rhombohedral relaxor single crystals are a class of materials that includes PZN-PT and PMN-PT in a certain range of compositions. This work presents an approach to predicting the physical properties of relaxor single crystals with an engineered domain state. A model based on properties of crystal variants and volume averaging indicates large piezoelectric coefficient d31 (690 pC/N) and d32 (−1670 pC/N) for the <110> cuts and a value over 4000 pC/N for d15 and the existence of d16 with a value as large as −2300 pC/N in <111> orientation cuts. The predictive capability of the approach results in a computational tool for the design of engineered domain states with properties optimized for specific applications. This has resulted in the identification of a crystal cut optimized for actuator and sensor applications that utilizes the transverse mode piezoelectric coupling coefficients (d31 and d32).
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Gao, Feng, et Jianmin Qu. « Elastic Properties of (Cu,Ni)6Sn5 Ternary Crystal Structure Using First-Principle Approach ». Dans ASME 2009 International Mechanical Engineering Congress and Exposition. ASMEDC, 2009. http://dx.doi.org/10.1115/imece2009-11130.

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The Cu6Sn5 intermetallic compound (IMC) is an important interfacial reactive product in electronic packaging. The properties of Cu6Sn5 have been demonstrated to be crucial to the interface reliability at the solder interconnections. Due to the element inter-diffusion between the packaging side and PCB (printed circuit board) side during soldering process, a ternary Cu6Sn5-based Cu-Ni-Sn intermetallic compound is often generated. This ternary phase exhibits a similar crystal structure as Cu6Sn5 phase, in which the Ni atoms are regarded as the solubility by replacing the Cu atoms. Therefore, this Cu-Ni-Sn ternary phase is labeled as (Cu6−x, Nix)Sn5. It has been found that the Cu6Sn5 unit cell consists of 44 atoms, in which 24 atoms are Cu and 20 atoms are Sn. The 24 Cu atoms occupy 4a, 4e, 8f1 and 8f2 sites, while 20 Sn atoms occupy 4e, 8f1 and 8f2 sites. The reported experimental results are quite sparse and thus a fundamental calculation is required. In this paper, the elastic stiffness of (Cu6−x, Nix)Sn5 crystal structure is calculated based on the first-principle approach within density functional theory. The results indicate that Cu6Sn5 phase show a nearly isotropic elasticity. However for the phase Cu5Ni1Sn5 (x = 1) where Ni atom at 4a space site, the elasticity shows slightly anisotropic. With the Ni solubility increase (x=2), the anisotropic elasticity of Cu4Ni2Sn5 phase becomes profound. The density of states (DOS) and partial density of states (PDOS) from individual element contributions, as well as the hybridization between the element states are simulated herein to reveal the mechanism of the anisotropic elasticity of (Cu6−x, Nix)Sn5 phase due to the occupancy of Ni atoms.
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Rapports d'organisations sur le sujet "Crystal Engineering Approach"

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Pisani, William, Dane Wedgeworth, Michael Roth, John Newman et Manoj Shukla. Exploration of two polymer nanocomposite structure-property relationships facilitated by molecular dynamics simulation and multiscale modeling. Engineer Research and Development Center (U.S.), mars 2023. http://dx.doi.org/10.21079/11681/46713.

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Polyamide 6 (PA6) is a semi-crystalline thermoplastic used in many engineering applications due to good strength, stiffness, mechanical damping, wear/abrasion resistance, and excellent performance-to-cost ratio. In this report, two structure-property relationships were explored. First, carbon nanotubes (CNT) and graphene (G) were used as reinforcement molecules in simulated and experimentally prepared PA6 matrices to improve the overall mechanical properties. Molecular dynamics (MD) simulations with INTERFACE and reactive INTERFACE force fields (IFF and IFF-R) were used to predict bulk and Young's moduli of amorphous PA6-CNT/G nanocomposites as a function of CNT/G loading. The predicted values of Young's modulus agree moderately well with the experimental values. Second, the effect of crystallinity and crystal form (α/γ) on mechanical properties of semi-crystalline PA6 was investigated via a multiscale simulation approach. The National Aeronautics and Space Administration, Glenn Research Center's micromechanics software was used to facilitate the multiscale modeling. The inputs to the multiscale model were the elastic moduli of amorphous PA6 as predicted via MD and calculated stiffness matrices from the literature of the PA6 α and γ crystal forms. The predicted Young's and shear moduli compared well with experiment.
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