Relevant bibliographies by topics / Crystal engineering principles

Academic literature on the topic 'Crystal engineering principles'

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Published: 10 December 2022
Last updated: 28 January 2023

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Journal articles on the topic "Crystal engineering principles"

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Dandela, Rambabu. "Crystal engineering principles: fluoroquinolone salts." Acta Crystallographica Section A Foundations and Advances 73, a2 (December 1, 2017): C413. http://dx.doi.org/10.1107/s2053273317091604.

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Montoya, Francisco G., Raúl Baños, Alfredo Alcayde, and Francisco Manzano-Agugliaro. "Symmetry in Engineering Sciences II." Symmetry 12, no. 7 (July 1, 2020): 1077. http://dx.doi.org/10.3390/sym12071077.

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Symmetry can be understood in two different ways: as a property or as a principle. As Plato said, the symmetry that can be seen in nature is not random in itself, because it is a result of the symmetries of the physical laws. Thus, the principles of symmetry have been used to solve mechanical problems since antiquity. Today, these principles are still being researched; for example, in chemical engineering, the spatial symmetry properties of crystal lattices are being studied, or in electrical engineering, the temporal symmetry of the periodic processes of oscillators can be observed. This Special Issue is dedicated to symmetry in engineering sciences (electrical, mechanical, civil, and others) and aims to cover both engineering solutions related to symmetry and the search for patterns to understand the phenomena observed.
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Sharara, Kudzaishe N., Kudzanai Nyamayaro, Merrill M. Wicht, Gerhard A. Venter, and Nikoletta B. Báthori. "Multicomponent crystals of nitrofurazone – when more is less." CrystEngComm 21, no. 7 (2019): 1091–96. http://dx.doi.org/10.1039/c8ce01911h.

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Yu, Rui, Naibo Lin, Weidong Yu, and Xiang Yang Liu. "Crystal networks in supramolecular gels: formation kinetics and mesoscopic engineering principles." CrystEngComm 17, no. 42 (2015): 7986–8010. http://dx.doi.org/10.1039/c5ce00854a.

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Wang, Haonan, Tianhua Xu, Yaoxin Fu, Ziyihui Wang, Mark S. Leeson, Junfeng Jiang, and Tiegen Liu. "Liquid Crystal Biosensors: Principles, Structure and Applications." Biosensors 12, no. 8 (August 14, 2022): 639. http://dx.doi.org/10.3390/bios12080639.

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Liquid crystals (LCs) have been widely used as sensitive elements to construct LC biosensors based on the principle that specific bonding events between biomolecules can affect the orientation of LC molecules. On the basis of the sensing interface of LC molecules, LC biosensors can be classified into three types: LC–solid interface sensing platforms, LC–aqueous interface sensing platforms, and LC–droplet interface sensing platforms. In addition, as a signal amplification method, the combination of LCs and whispering gallery mode (WGM) optical microcavities can provide higher detection sensitivity due to the extremely high quality factor and the small mode volume of the WGM optical microcavity, which enhances the interaction between the light field and biotargets. In this review, we present an overview of the basic principles, the structure, and the applications of LC biosensors. We discuss the important properties of LC and the principle of LC biosensors. The different geometries of LCs in the biosensing systems as well as their applications in the biological detection are then described. The fabrication and the application of the LC-based WGM microcavity optofluidic sensor in the biological detection are also introduced. Finally, challenges and potential research opportunities in the development of LC-based biosensors are discussed.
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Matko, Vojko, and Miro Milanovič. "Detection Principles of Temperature Compensated Oscillators with Reactance Influence on Piezoelectric Resonator." Sensors 20, no. 3 (February 1, 2020): 802. http://dx.doi.org/10.3390/s20030802.

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This review presents various ways of detection of different physical quantities based on the frequency change of oscillators using piezoelectric crystals. These are influenced by the reactance changes modifying their electrical characteristics. Reactance in series, in parallel, or a combination of reactances can impact the electrical crystal substitute model by influencing its resonant oscillation frequency. In this way, various physical quantities near resonance can be detected with great sensitivity through a small change of capacitance or inductance. A piezoelectric crystal impedance circle and the mode of frequency changing around the resonant frequency change are shown. This review also presents the influence of reactance on the piezoelectric crystal, the way in which the capacitance lost among the crystal’s electrodes is compensated, and how the mode of oscillators’ output frequency is converted to lower frequency range (1–100 kHz). Finally, the review also explains the temperature–frequency compensation of the crystals’ characteristics in oscillators that use temperature–frequency pair of crystals and the procedure of the compensation of crystals own temperature characteristics based on the method switching between the active and reference reactance. For the latter, the experimental results of the oscillator’s output frequency stability (fout = ±0.002 ppm) at dynamical change of environment temperature (0–50 °C) are shown.
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Jia, Fanhao, Yuting Qi, Shunbo Hu, Tao Hu, Musen Li, Guodong Zhao, Jihua Zhang, Alessandro Stroppa, and Wei Ren. "Structural properties and strain engineering of a BeB2 monolayer from first-principles." RSC Advances 7, no. 61 (2017): 38410–14. http://dx.doi.org/10.1039/c7ra07137j.

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Using crystal structure prediction and first-principles calculations, we investigated new phases of BeB2 monolayers and discussed their structural, electronic and strain effect properties of such boron-based 2D materials.
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Manoj, K., Rui Tamura, Hiroki Takahashi, and Hirohito Tsue. "Crystal engineering of homochiral molecular organization of naproxen in cocrystals and their thermal phase transformation studies." CrystEngComm 16, no. 26 (2014): 5811–19. http://dx.doi.org/10.1039/c3ce42415d.

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Mukherjee, Soumya, Debobroto Sensharma, Kai-Jie Chen, and Michael J. Zaworotko. "Crystal engineering of porous coordination networks to enable separation of C2 hydrocarbons." Chemical Communications 56, no. 72 (2020): 10419–41. http://dx.doi.org/10.1039/d0cc04645k.

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Diverse crystal engineering principles employed in the discovery of porous coordination networks for the selective separation of C2 gases reveal that control of pore size and pore chemistry emerges as the key to unlock their outstanding performances.
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Laude, V. "Principles and properties of phononic crystal waveguides." APL Materials 9, no. 8 (August 1, 2021): 080701. http://dx.doi.org/10.1063/5.0059035.

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Dissertations / Theses on the topic "Crystal engineering principles"

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Salvetti, Matteo Francesco. "Hyperelastic continuum modeling of cubic crystals based on first-principles calculations." Thesis, Massachusetts Institute of Technology, 2010. http://hdl.handle.net/1721.1/62517.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Mechanical Engineering, 2010.
Cataloged from PDF version of thesis.
Includes bibliographical references (p. 363-381).
We propose new constitutive equations that capture the low-temperature hyperelastic response of cubic-symmetry single crystals up to large volumetric and deviatoric deformations in the region of stability of the equilibrium crystal phase. For the first time, we combine the formalism of continuum mechanics invariant theory with the predictive capability of quantum mechanics to model the hyperelastic response of cubic crystals. We use a complete and irreducible basis of strain invariants to capture the symmetries and non-linearities of the crystal and quantum mechanics calculations to access all the required materials properties. The approach builds on mathematical theories originally developed in the 70s and 80s by Boehler, Spencer, Zheng and Betten, among others, and on the use of quantum mechanics, as implemented in Density Functional Theory (DFT), to solve the governing Schrödinger equations. The proposed constitutive equations enable a unique understanding and an accurate prediction of local elastic fields in cubic-crystals, using a fully general continuum approach, under extreme conditions that are of current scientific interest: response to shock-waves, nano-indentation and loading of ultra-strength materials. We report excellent results obtained in the prediction of the hyperelastic response of aluminum, C-diamond and silicon single-crystals. In particular, for the class of problems pertaining to defect-free single crystals, our approach allows the characterization of the continuum non-linear response of the crystal without the construction of empirical 4 atomic potentials. We discuss the accuracy expected in the prediction of crystal elastic constants using DFT. We highlight the outstanding results obtained for elements such as aluminum, C-diamond and silicon and the still unresolved difficulties in the prediction of the shearing elastic constant C44 of early transition metals such as niobium and vanadium. Finally, we discuss the use of DFT methods to predict crystal properties based on electron-phonon coupling, such as the superconducting critical temperature Tc.
by Matteo Francesco Salvetti.
Ph.D.
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Delandar, Arash Hosseinzadeh. "Modeling defect structure evolution in spent nuclear fuel container materials." Doctoral thesis, KTH, Materialteknologi, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-206175.

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Materials intended for disposal of spent nuclear fuel require a particular combination of physical and chemical properties. The driving forces and mechanisms underlying the material’s behavior must be scientifically understood in order to enable modeling at the relevant time- and length-scales. The processes that determine the mechanical behavior of copper canisters and iron inserts, as well as the evolution of their mechanical properties, are strongly dependent on the properties of various defects in the bulk copper and iron alloys. The first part of the present thesis deals with precipitation in the cast iron insert. A nodular cast iron insert will be used as the inner container of the spent nuclear fuel. Precipitation is investigated by computing effective interaction energies for point defect pairs (solute–solute and vacancy–solute) in bcc iron using first-principles calculations. The main considered impurities in the iron matrix include 3sp (Si, P, S) and 3d (Cr, Mn, Ni, Cu) solute elements. By computing interaction energies possibility of formation of different second phase particles such as late blooming phases (LBPs) in the cast iron insert is evaluated. The second part is devoted to the fundamentals of dislocations and their role in plastic deformation of metals. Deformation of single-crystal copper under high strain rates is simulated by employing dislocation dynamics (DD) method to examine the effect of strain rate on mechanical properties as well as dislocation microstructure development. Creep deformation of copper canister at low temperatures is studied. The copper canister will be used in the long-term storage of spent nuclear fuel as the outer shell of the waste package to provide corrosion protection. A glide rate is derived based on the assumption that at low temperatures it is controlled by the climb rate of jogs on the dislocations. Using DD simulation creep deformation of copper at low temperatures is modeled by taking glide but not climb into account. Moreover, effective stresses acting on dislocations are computed using the data extracted from DD simulations.

QC 20170428

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Hirst, Evan. "Acoustic wave and bond rupture based biosensor-- principle and development : a thesis presented in partial fulfilment of the requirements for the degree of Doctor of Philosophy at Massey University, Palmerston North, New Zealand." 2009. http://hdl.handle.net/10179/1291.

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Bond rupture is an experimental methodology that is used to augment a conventional mass balance biosensor. A good point-of-care biosensor is fast, reliable, simple, cost-effective, and detects low concentrations of the target analyte. Biosensor development is a multidisciplinary field and bond rupture testing is of technical interest to many groups. The Bond rupture methodology endows a mass probe with the ability to discern bond strength. The recognition of specific bonds by mass loading is separated from erroneous non-specific binding by a probe of the force between the analyte and the transducer. Bond rupture is achieved by acoustic excitation of the point of attachment. The force is incremented gradually until rupture occurs. The advancement of bond rupture biosensors beyond the lab requires improved understanding of the mechanisms of bond rupture by base excitation, the transducers, and the supporting hardware. Bond rupture has traditionally been used in conjunction with the Quartz Crystal Microbalance (QCM). There exists, however, a variety of sensors and transducers to which the bond rupture methodology could be applied. The time, cost and experience required for comprehensive investigation of all avenues is prohibitive. To further the development of bond rupture characteristic experiments are designed and carried out on the QCM platform. Numerical simulations are constructed which model the current bond rupture approach. This work is limited to the simulation of bond rupture by base excitation. From the results of the experimental investigation a number of improvements to the bond rupture technique are proposed. Improvements are tested by simulation and the Surface Acoustic Wave (SAW) device is selected to advance the bond rupture craft. A prototype SAW bond rupture device is designed. The prototype device is manufactured and tested, confirming the principle of SAW bond rupture. Future work is required to progress the SAW bond rupture methodology before possible integration with other sensor systems. Because of this work, and the evaluation of the SAW bond rupture prototype, much is learned about the advancement of SAW device bond rupture.
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Books on the topic "Crystal engineering principles"

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Principles of solidification: An introduction to modern casting and crystal growth concepts. New York: Springer Verlag, 2011.

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Quantum chemistry of solids: The LCAO first principles treatment of crystals. Berlin: Springer, 2007.

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Principles of plant genetics and breeding. 2nd ed. Hoboken, NJ: Wiley, 2012.

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Lecoq, Paul, Alexander Gektin, and Mikhail Korzhik. Inorganic Scintillators for Detector Systems: Physical Principles and Crystal Engineering. Springer, 2016.

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Lecoq, Paul, Alexander Gektin, and Mikhail Korzhik. Inorganic Scintillators for Detector Systems: Physical Principles and Crystal Engineering. Springer, 2018.

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Lecoq, Paul, Alexander Annenkov, Alexander Gektin, Mikhail Korzhik, and Christian Pedrini. Inorganic Scintillators for Detector Systems: Physical Principles and Crystal Engineering (Particle Acceleration and Detection). Springer, 2006.

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Newnham, Robert E. Properties of Materials. Oxford University Press, 2004. http://dx.doi.org/10.1093/oso/9780198520757.001.0001.

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Crystals are sometimes called 'Flowers of the Mineral Kingdom'. In addition to their great beauty, crystals and other textured materials are enormously useful in electronics, optics, acoustics and many other engineering applications. This richly illustrated text describes the underlying principles of crystal physics and chemistry, covering a wide range of topics and illustrating numerous applications in many fields of engineering using the most important materials today. Tensors, matrices, symmetry and structure-property relationships form the main subjects of the book. While tensors and matrices provide the mathematical framework for understanding anisotropy, on which the physical and chemical properties of crystals and textured materials often depend, atomistic arguments are also needed to quantify the property coefficients in various directions. The atomistic arguments are partly based on symmetry and partly on the basic physics and chemistry of materials. After introducing the point groups appropriate for single crystals, textured materials and ordered magnetic structures, the directional properties of many different materials are described: linear and nonlinear elasticity, piezoelectricity and electrostriction, magnetic phenomena, diffusion and other transport properties, and both primary and secondary ferroic behavior. With crystal optics (its roots in classical mineralogy) having become an important component of the information age, nonlinear optics is described along with the piexo-optics, magneto-optics, and analogous linear and nonlinear acoustic wave phenomena. Enantiomorphism, optical activity, and chemical anisotropy are discussed in the final chapters of the book.
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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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McLeish, Tom. Soft Matter: A Very Short Introduction. Oxford University Press, 2020. http://dx.doi.org/10.1093/actrade/9780198807131.001.0001.

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Soft Matter: A Very Short Introduction explores the field of soft matter, looking beneath the appearances of matter into its inner structure. Drawing on physics, chemistry, mathematics, and engineering, soft matter science links fundamental scientific ideas to everyday phenomena such as ‘inkiness’ and ‘stickiness’, with a rich history and philosophy. It studies materials such as polymers, colloids, liquid crystals, and foams. This VSI shows how Brownian Motion—the random molecular motion underlying ‘heat’—is an underpinning principle of soft matter. From hair conditioners to honey, it discusses how common characteristics of these materials shape their behaviour and applications.
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Book chapters on the topic "Crystal engineering principles"

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Zhang, Yue, Xue Gao, Jia Xiang Shang, and Xiao Ping Han. "First-Principles Calculations on Crystal Structure and Thermodynamic Properties of Ceramics." In Key Engineering Materials, 2517–20. Stafa: Trans Tech Publications Ltd., 2007. http://dx.doi.org/10.4028/0-87849-410-3.2517.

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Allen, Frank H. "Knowledge Acquisition from Crystallographic Databases: Applications in Molecular Modelling, Crystal Engineering and Structural Chemistry." In Fundamental Principles of Molecular Modeling, 105–18. Boston, MA: Springer US, 1996. http://dx.doi.org/10.1007/978-1-4899-0212-2_6.

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Boden, N., R. J. Bushby, J. Clements, R. Luo, and K. J. Donovan. "Design Principles for Engineering Conducting Discotic Liquid Crystals." In Molecular Engineering for Advanced Materials, 147–58. Dordrecht: Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-015-8575-0_8.

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Yevdokimov, Yu M., S. G. Skuridin, V. I. Salyanov, and W. K. Rybin. "General Principles of Creating Biosensing Units Based on Double-Stranded Nucleic Acid Liquid Crystals." In Topics in Molecular Organization and Engineering, 317–29. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3392-0_30.

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Conway, Lewis J., Chris J. Pickard, and Andreas Hermann. "First principles crystal structure prediction." In Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. Elsevier, 2022. http://dx.doi.org/10.1016/b978-0-12-823144-9.00173-4.

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Saha, Santanu. "Non-Destructive Evaluation of Residual Stresses in Welding." In Engineering Principles - Welding and Residual Stresses. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.101638.

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During welding, due to the highly localized transient heat input, considerable residual stresses and deformations may occur. Welding residual stresses and welding distortion may greatly impair manufacturing and strength. Residual stresses are internal forces without external forces acting. The total residual stresses superimpose on the stresses from the external load, i.e., the load stresses. Residual stresses are the result of microstructural deformations, e.g., dislocations etc. and can be divided as follows: i) volumetric (or “dilatoric”) ii) distortional (or “deviatoric”). Volumetric strain generally is caused by sectioning by thermal expansion, chemical conversion, microstructural transformation or change in state; distortional strain is generally caused by time-independent plastic or time-dependent visco-plastic deformation. There are several methods available to measure the residual stresses or strains non-destructively. One of them is X-ray diffraction. X-rays are diffracted crystal lattices and produce interference phenomena, from which it is possible to draw conclusions relating to the interplanar spacing of the lattice. Other methods are the neutron diffraction method, ultrasonic method and the magnetostriction method. In the magnetostriction or Barkhausen noise method, the stress state is deduced from the value of the local magnetization restraint. The magnetic flux density in a ferromagnetic material subjected to a time-varying magnetic field does not change in a strictly continuous way, but rather by small, abrupt, discontinuous increments called Barkhausen jumps. The jumps are due primarily to discontinuous movements of boundaries between small magnetically saturated regions called magnetic domains in the material. This chapter describes the causes and measurement of residual stress induced during welding.
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Harish, Ajay Bangalore, and Dineshkumar Harursampath. "Algorithms and Principles for Intelligent Design of Flapping Wing Micro Aerial Vehicles." In Handbook of Research on Computational Intelligence for Engineering, Science, and Business, 521–55. IGI Global, 2013. http://dx.doi.org/10.4018/978-1-4666-2518-1.ch020.

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Almost all Micro Aerial Vehicles (MAVs) designed so far facilitate the flapping motion of their wings by means of a mounted actuating mechanism, driven, for example, by a piezoelectric crystal. The developments over the past decade or so in smart material technologies like the invention of Piezoelectric Fiber Reinforced Composite (PFRC) materials and innovative manufacturing techniques to reduce cost have resulted in favorable materials for dynamic actuating applications. Thus, the concept of actively deformable wings to produce combined flapping and feathering actions is evolving as an attractive enabler for design of future MAVs. A smart material like PFRC can both sense and actuate in a collocated fashion, thus building an additional level of computational intelligence into the MAV itself. Such a promising opportunity indicates an urgent need for reliable design tools to accelerate development of MAVs. In this work, the authors propose a modular design tool specifically for design of self-actuating flapping wing MAVs.
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Reiss-Husson, F., and D. Picot. "Crystallization of Membrane Proteins." In Crystallization of Nucleic Acids and Proteins. Oxford University Press, 1999. http://dx.doi.org/10.1093/oso/9780199636792.003.0013.

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Crystallization of membrane proteins is one of the most recent developments in protein crystal growth; in 1980, for the first time, two membrane proteins were successfully crystallized, bacteriorhodopsin (1) and porin (2). Since then, a number of membrane proteins (about 30) yielded three-dimensional crystals. In several cases, the quality of the crystals was sufficient for X-ray diffraction studies. The first atomic structure of a membrane protein, a photosynthetic bacterial reaction centre, was described in 1985 (3), followed by the structure of about ten other membrane protein families. Crystallization of membrane proteins is now an actively growing field, and has been discussed in several recent reviews (4-8). The major difficulty in the study of membrane proteins, which for years hampered their crystallization, comes from their peculiar solubility properties. These originate from their tight association with other membrane components, particularly lipids. Indeed integral membrane proteins contain hydrophobic surface regions buried in the lipid bilayer core, as well as hydrophilic regions with charged or polar residues more or less exposed at the external faces of the membrane. Disruption of the bilayer for isolating a membrane protein can be done in various ways: extraction with organic solvents, use of chaotropic agents, or solubilization by a detergent. The last method is the most frequently used, since it maintains the biological activity of the protein if a suitable detergent is found. This chapter will be restricted to specific aspects of three-dimensional crystallizations done in micellar solutions of detergent. In some cases, it is possible to separate soluble domains from the membrane protein either by limited proteolysis or by genetic engineering. Such protein fragments can then be treated as soluble proteins and so will not be discussed further in this chapter. We refer to Chapter 12 and the review by Kühlbrandt (9) for the methodology of two-dimensional crystallization used for electron diffraction. The general principles discussed in this book for the crystallization of soluble biological macromolecules apply for membrane proteins; the protein solution must be brought to supersaturation by modifying its physical parameters (concentrations of constituents, ionic strength, and so on), so that nucleation may occur.
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Cao, W. "Full-set material properties and domain engineering principles of ferroelectric single crystals." In Handbook of Advanced Dielectric, Piezoelectric and Ferroelectric Materials, 235–65. Elsevier, 2008. http://dx.doi.org/10.1533/9781845694005.2.235.

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"Full-set material properties and domain engineering principles of ferroelectric single crystals." In Handbook of Advanced Dielectric, Piezoelectric and Ferroelectric Materials. CRC Press, 2008. http://dx.doi.org/10.1201/9781439832882.ch9.

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Conference papers on the topic "Crystal engineering principles"

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Zengerle, Remigius, and Ottokar Leminger. "Principles of dispersion engineering in photonic crystal devices." In Optics East, edited by Michal F. Lipson, George Barbastathis, Achyut K. Dutta, and Kiyoshi Asakawa. SPIE, 2004. http://dx.doi.org/10.1117/12.579986.

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Xiaochuan, Zeng, Li Xuejun, He Cuizhu, and Hu Qiaodan. "First-Principles Study on Adsorption Reaction of Oxygen Molecules on Fe (110) Crystal Surface." In 2022 29th International Conference on Nuclear Engineering. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/icone29-92890.

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Abstract The adsorption reaction between oxygen (O2) molecule and ferrum (Fe) (110) crystal surface in the oxidation process of Fe surface was studied by using the first-principles method. The differential charge density analysis of the adsorption sites of oxygen molecule on Fe (110) crystal surface, the calculation of adsorption energy at different sites and the analysis of electronic density of states showed that the stable adsorption position of oxygen molecule was parallel to Fe (110) crystal surface, and the oxygen atom tended to adsorb at the triangular gap of Fe atoms. The electronic structure of the adsorption system showed that the 2p electron orbital of oxygen atom plays a major role in the adsorption, and only O-Fe electron interaction exists when oxygen molecule is adsorbed in the parallel orientation, which makes the whole Fe (110) crystal surface lose electrons, increase the system potential and the risk of electrochemical corrosion. The research conclusions can provide theoretical support for the further insight in the oxidation corrosion mechanism of nuclear metal surface.
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Zhou, Zhong-Hao, Zhen Zhao, Hong-Bin Wang, and Zhi Li. "First-principles Calculations of Structures and Micro-cracks of the Al-Ni Crystal Materials." In 3rd Annual International Conference on Advanced Material Engineering (AME 2017). Paris, France: Atlantis Press, 2017. http://dx.doi.org/10.2991/ame-17.2017.24.

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Zhang, Yuqin, Guoying Feng, and Shouhuan Zhou. "A first-principles study of the transition metals doped ZnSe crystal synthesized by vapor phase thermal diffusion method." In SPIE Nanoscience + Engineering, edited by Ganapathi S. Subramania and Stavroula Foteinopoulou. SPIE, 2016. http://dx.doi.org/10.1117/12.2236152.

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Li, Mei, Hua-Can He, and Yi Jin. "Principle, Equipment and Experiment of Vector-Matrix Multiplication by Liquid Crystal Array." In 2009 International Conference on Information Management and Engineering (ICIME 2009). IEEE, 2009. http://dx.doi.org/10.1109/icime.2009.34.

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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, 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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7

Lu, Chunhai, Wenkai Chen, Min Chen, Shijun Ni, and Chengjiang Zhang. "Electronic Structure and Mechanical Properties of Zircaloy-2 and Zircaloy-4: A First Principle Study." In 2013 21st International Conference on Nuclear Engineering. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/icone21-15407.

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The local-density approximation (LDA) coupled with the virtual crystal approximation (VCA) method electronic structure is applied to evaluate elastic constants, bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio mechanic properties of metal zirconium, Zircaloy-2 and Zircaloy-4. The results show that there is no obvious difference in band structure and total density of state (DOS) between metal zirconium and zirconium alloy. However, p and d electron partial density of state (PDOS) presents the slight difference between metal zirconium and zirconium alloy. Zircaloy-2 and Zircaloy-4 present better elastic mechanical properties than metal zirconium. The metal zirconium and zirconium alloy show the anisotropic mechanical properties.
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8

Wang, Yue-Sheng, and A.-Li Chen. "Analysis of Band Structures of Nanosized Phononic Crystals by Nonlocal Elastic Theory." In ASME 2012 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/imece2012-86701.

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Based on the nonlocal elastic continuum theory, the band structures of the nano-sized layered phononic crystals are analyzed by computing the localization factors and dispersion curves. Detailed calculations are performed for a nanosized HfO2–ZrO2 periodic layer stack. The size-effect on the band structures is examined. It is found that the nonlocal elastic continuum solution deviates from the classical elastic continuum theory and finally approaches the first-principle result as the thickness of each individual layer decreases. Due to the size-effect, there exists a cut-off frequency beyond which the waves cannot propagate through the system.
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9

Hao, Su, and Hans Weertman. "A Variational Principle of Dislocations Kinetic in Crystals and a Toughening Mechanism of BCC or HCP Metals." In ASME 2011 International Mechanical Engineering Congress and Exposition. ASMEDC, 2011. http://dx.doi.org/10.1115/imece2011-65605.

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A dislocation kinetics-based analysis has been carried out on the toughening mechanisms of alloys. It is concluded that both improved strength and toughening can be achieved through adjusting the short range interatomic interactions between embedded solute atoms, or other point defects, that affect Peierls-Nabarro energy barrier, and the long range interactions between dislocation loops and heterogeneities such coherent precipitates, second phase particles, and crystallography; the latter determines dislocation loops’ patterns such as kink-jog formation. In order to quantify the effects of lattice heterogeneities, a variation principle that defines the energy minima of dislocation line configuration has been derived, which includes the effects of three-dimensional stress states and crystallography, instead of the conventional line energy-based Eular formulation that only considers the case under shear stress. This provides an analytical means and associated numerical tool to determine the favorite dislocation loop’s patterns in an alloy. The further analysis reveals that double-kinks within single slip-plane have limited effect on toughening while the corresponding bow-out solution may lead to a lower-bound estimate of precipitate strengthening. Therefore, a proposed strategy for toughening is to create dispersed softening centers in strengthened matrix that trap accumulated dislocation loops in the form of mixed double-kinks and jog-induced climbings, for example, helices. These kinds of dislocation patterns are able to spread out localized dislocations from single or close packed parallel slipping planes to many cross-over planes in multiple slip-systems, so as to delay the formation of shear bands while maximize the magnitude of bowing-out induced strengthening.
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Chang, Guo-En, Chia-Ou Chang, Chan-Shin Chou, and Wen-Tien Chang Chien. "Silicon Micro-Ring Gyroscopes." In ASME 2007 International Mechanical Engineering Congress and Exposition. ASMEDC, 2007. http://dx.doi.org/10.1115/imece2007-42939.

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The aim of this paper is to analysis a single-crystal microring gyroscope. It is found that Si(111) ring is in-plane isotropic but out-of-plane anisotropic, while Si(100) ring is fully anisotropic. Hamilton’s principle is used to derive the equations of vibration, which is a set of partial differential equations with variable coefficients. The exact solutions for frequencies and mode shapes are found. It is also found that the degeneracy of frequencies for isotropic ring splits for anisotropic ring. Then structure design and dynamic analysis of silicon resonant micro-ring gyroscope are presented. The perturbation method of multiple scales is used to find the explicit expression for the relationship between input (angular velocity) and output (nodal displacement of the ring). The effectiveness of phase-locking for enhancing the output signal is proved and quantitatively analyzed.
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