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Relevant bibliographies by topics / Crystal Engineering Approach

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Academic literature on the topic 'Crystal Engineering Approach'

Author: Grafiati

Published: 7 September 2023

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Journal articles on the topic "Crystal Engineering Approach"

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Lutfiyah, Dhea Sultana, Lili Fitriani, Muhammad Taher, and Erizal Zaini. "Crystal Engineering Approach in Physicochemical Properties Modifications of Phytochemical." Science and Technology Indonesia 7, no. 3 (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, w

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Paul, Mithun, and Gautam R. Desiraju. "Designing multi-component molecular crystals: a crystal engineering approach." Acta Crystallographica Section A Foundations and Advances 73, a2 (2017): C675. http://dx.doi.org/10.1107/s2053273317088982.

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Krishna, Gamidi, Ramesh Devarapalli, Garima Lal, and C. Reddy. "Design of Mechanically Flexible Organic Crystals: A Crystal Engineering Approach." Acta Crystallographica Section A Foundations and Advances 70, a1 (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

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Mann, Stephen. "Biomineralization: a novel approach to crystal engineering." Endeavour 15, no. 3 (1991): 120–25. http://dx.doi.org/10.1016/0160-9327(91)90155-5.

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Matsumoto, Yuji, Shingo Maruyama, and 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, and Arun Nanda. "Pharmaceutical Co-Crystals - Design, Development and Applications." Drug Delivery Letters 10, no. 3 (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, devel

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Lombardo, Giuseppe M., Antonio Rescifina, Ugo Chiacchio, Alessia Bacchi та 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, № 1 (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

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Chopra, Deepak, and Dhananjay Dey. "Computational approaches towards crystal engineering in molecular crystals." Acta Crystallographica Section A Foundations and Advances 70, a1 (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

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Chen, Jia-Mei, Zi-Zhou Wang, Chuan-Bin Wu, Song Li, and 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, and Pooya Sareh. "Crystal structure optimization approach to problem solving in mechanical engineering design." Multidiscipline Modeling in Materials and Structures 18, no. 1 (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

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Dissertations / Theses on the topic "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<br>Department of Chemistry<br>Christer B. Aakeroy<br>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 hav

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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.<br>Includes bibliographical references (p. 137-147).<br>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 thesi

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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).<br>T

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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.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references (p. 64-69).<br>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 un

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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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<p>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

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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 approach

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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

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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 mol

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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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Books on the topic "Crystal Engineering Approach"

1

W, Janke, ed. Rugged free energy landscapes: Common computational approaches in spin glasses, structural glasses, and biological macromolecules. 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, and Richard Giegé, eds. 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 expre

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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-

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Book chapters on the topic "Crystal Engineering Approach"

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Hosseini, Mir Wais. "An Approach to the Crystal Engineering of Coordination Networks." In Crystal Engineering: From Molecules and Crystals to Materials. 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." In Advances in Organic Crystal Chemistry. Springer Japan, 2015. http://dx.doi.org/10.1007/978-4-431-55555-1_34.

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

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Trask, Andrew V., and William Jones. "Crystal Engineering of Organic Cocrystals by the Solid-State Grinding Approach." In Organic Solid State Reactions. 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." In Topics in Molecular Organization and Engineering. Springer Netherlands, 1988. http://dx.doi.org/10.1007/978-94-009-2851-0_19.

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

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

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Zheng, Lili, Wei Yuan, and Harsha Badarinarayan. "Load Partitioning Mechanisms in Stainless Steel 440C by Crystal Plasticity Based Micromechanical Modeling Approach." In Proceedings of the 3rd World Congress on Integrated Computational Materials Engineering (ICME 2015). 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, et al. "The Development and Application of Knowledge-Based Approaches to Molecular Design." In Crystal Engineering: From Molecules and Crystals to Materials. 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." In Engineering Crystallography: From Molecule to Crystal to Functional Form. Springer Netherlands, 2017. http://dx.doi.org/10.1007/978-94-024-1117-1_17.

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Conference papers on the topic "Crystal Engineering Approach"

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Tballad, V. R., S. Brasselet, G. R. Desiraju, and J. Zyss. "Octupolar Crystalline Structures for Quadratic Nonlinear Optics : A Dual Crystal and Propagative Engineering Approach." In The European Conference on Lasers and Electro-Optics. 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-ov

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Timofeeva, Tatiana V., Kyrill Suponitsky, Beatriz H. Cardelino, and Ronald D. Clark. "Second-order nonlinear optical crystal susceptibility: computational approach." In SPIE's International Symposium on Optical Science, Engineering, and Instrumentation, edited by Manfred Eich and Mark G. Kuzyk. SPIE, 1999. http://dx.doi.org/10.1117/12.368279.

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Crnkic, Edin, Lijuan He, and Yan Wang. "Loci Surface Guided Crystal Phase Transition Pathway Search." In 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 constraint

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Leung, Alan C., Peter Matic, Pier Paolo Delsanto, and Martin Hirsekorn. "A Parametric Sonic Crystal Modal Analysis Using Finite Element Modeling." In 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

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DeLucas, Lawrence J., William Crysel, Terry Bray, Marianna M. Long, Karen M. Moore, and Lance Weise. "Protein Crystal Growth in Space, Past and Future." In 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

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Eberhardsteiner, Lukas, Christian Hellmich, and Stefan Scheiner. "Layered Water in Crystal Interfaces as Source for Bone Viscoelasticity: Arguments from a Multiscale Approach." In Biomedical Engineering. ACTAPRESS, 2012. http://dx.doi.org/10.2316/p.2012.764-173.

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Chen, Rei-Shin, and Yih-Bin Lin. "Efficient approach for the calculation of transmission and reflection spectra of photonic crystal waveguide devices." In SPIE NanoScience + Engineering, edited by Elizabeth A. Dobisz and Louay A. Eldada. SPIE, 2011. http://dx.doi.org/10.1117/12.892002.

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Li, Jiangyu, and Dan Liu. "The Effective Electromechanical Moduli of Domain Engineered Ferroelectric Crystals." In 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 sin

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Liu, T. Q., and C. S. Lynch. "Optimization of Relaxor Single Crystals for Bending Mode Applications." In 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 &lt;110&gt; 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 &lt;111&gt; orientation cuts. The predictive capabilit

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Gao, Feng, and Jianmin Qu. "Elastic Properties of (Cu,Ni)6Sn5 Ternary Crystal Structure Using First-Principle Approach." In 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, thi

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Reports on the topic "Crystal Engineering Approach"

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Pisani, William, Dane Wedgeworth, Michael Roth, John Newman, and 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.), 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 You

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