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Relevant bibliographies by topics / Atomistic and Mesoscale

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Academic literature on the topic 'Atomistic and Mesoscale'

Author: Grafiati

Published: 6 September 2023

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Journal articles on the topic "Atomistic and Mesoscale"

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Wang, Yuying, Zhen Li, Junbo Xu, Chao Yang, and George Em Karniadakis. "Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces." Soft Matter 15, no. 8 (2019): 1747–57. http://dx.doi.org/10.1039/c8sm02170h.

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We develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometers to microns and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics.

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Reith, Dirk, Mathias Pütz, and Florian Müller-Plathe. "Deriving effective mesoscale potentials from atomistic simulations." Journal of Computational Chemistry 24, no. 13 (2003): 1624–36. http://dx.doi.org/10.1002/jcc.10307.

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Burbery, Nathaniel, Raj Das, W. George Ferguson, Giacomo Po, and Nasr Ghoniem. "Atomistic Activation Energy Criteria for Multi-Scale Modeling of Dislocation Nucleation in FCC Metals." International Journal of Computational Methods 13, no. 04 (2016): 1641006. http://dx.doi.org/10.1142/s0219876216410061.

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This study contributes to the development of a ‘fundamental, atomistic basis’ to inform macro-scale models that can provide significant insights about the effect of dislocation microstructure evolution during plastic deformation. Within a mesoscale model, multi-dislocation interactions can be studied which are capable of driving high-stress effects such as dislocation nucleation under low applied stresses, due to stress-concentration in dislocation pile-ups at interfaces. This study establishes a methodology to evaluate a phenomenological model for atomic-scale crystal defect interactions from molecular dynamics simulations, which is a critical step for mesoscale studies of plastic deformation in metals. Dislocations are affected by thermally activated processes that become energetically favorable as the stress approaches a threshold value. The nudged elastic band technique is ideal for evaluating the energetic activation parameters from atomic simulations. With this method, the activation energy and volume were obtained for the process of homogeneous nucleation of a full dislocation loop in pure FCC aluminum. Using the (atomistic) activation parameters, a constitutive mathematical model is developed for simulations at the mesoscale, to evaluate the critical (local) shear stress threshold. The constitutive model is effective for extrapolating from an atomistic timeframe of femtoseconds to experimentally accessible timespans of seconds.

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Bulatov, Vasily, Farid F. Abraham, Ladislas Kubin, Benoit Devincre, and Sidney Yip. "Connecting atomistic and mesoscale simulations of crystal plasticity." Nature 391, no. 6668 (1998): 669–72. http://dx.doi.org/10.1038/35577.

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Kinjo, T., and S. Hyodo. "Linkage between atomistic and mesoscale coarse-grained simulation." Molecular Simulation 33, no. 4-5 (2007): 417–20. http://dx.doi.org/10.1080/08927020601155436.

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Unnikrishnan, V. U., G. U. Unnikrishnan, J. N. Reddy, and C. T. Lim. "Atomistic-mesoscale coupled mechanical analysis of polymeric nanofibers." Journal of Materials Science 42, no. 21 (2007): 8844–52. http://dx.doi.org/10.1007/s10853-007-1820-6.

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Maurel, Gaëtan, Florent Goujon, Benoit Schnell, and Patrice Malfreyt. "Prediction of structural and thermomechanical properties of polymers from multiscale simulations." RSC Adv. 5, no. 19 (2015): 14065–73. http://dx.doi.org/10.1039/c4ra16417b.

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Maltsev, Ilya, Alexandr Mirzoev, Denis Danilov, and Britta Nestler. "Atomistic and mesoscale simulations of free solidification in comparison." Modelling and Simulation in Materials Science and Engineering 17, no. 5 (2009): 055006. http://dx.doi.org/10.1088/0965-0393/17/5/055006.

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Noro, Massimo G., Prem K. C. Paul, and Patrick B. Warren. "Linking Atomistic and Mesoscale Simulations of Water-Soluble Polymers." Journal of the American Chemical Society 125, no. 24 (2003): 7190–91. http://dx.doi.org/10.1021/ja0343914.

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Mo, Zunli, Lijun Qiao, Yaling Sun, and Hejun Li. "Atomistic and mesoscale interface simulation of graphite nanosheet/AgCl/polypyrrole composite." Computational Materials Science 45, no. 4 (2009): 981–85. http://dx.doi.org/10.1016/j.commatsci.2008.12.020.

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Dissertations / Theses on the topic "Atomistic and Mesoscale"

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Cai, Wei 1977. "Atomistic and mesoscale modeling of dislocation mobility." Thesis, Massachusetts Institute of Technology, 2001. http://hdl.handle.net/1721.1/8682.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Nuclear Engineering, 2001.<br>Vita.<br>Includes bibliographical references (p. 297-320).<br>Dislocation is a line defect in crystalline materials, and a microscopic carrier of plastic deformation. Because dislocation has both a localized core and a long-range stress field, linking atomistic and meso scales is often the most challenging step in studying its dynamics. This Thesis presents theories and simulations of dislocations in Si and BCC transition metals, with emphasis on the atomistic-mesoscale coupling. Contributions are made in both methods development and mechanistic understanding of dislocation mobility. For atomistic studies of defects embedded in a mesoscale surrounding, we have given rigorous treatments of two types of boundary effects. A method is derived for quantifying artificial image energies in dislocation simulations with a periodic cell, in which a longstanding conditional convergence problem in lattice summation is resolved. We have also developed a systematic approach based on the linear response theory, which minimizes boundary wave reflections in molecular dynamics simulations without artificial damping. When predictive models are confronted with experiments at the level of mesoscale kinetics, the challenge is to properly incorporate atomistic details into a coarse-grained simulation.<br>(cont.) We have investigated dislocation core and kink mechanisms and obtained deeper understandings on the shuffle-glide controversy in Si and edge versus screw dislocations in BCC Mo, with some of these breakthroughs related to a better control of artificial boundary effects. The atomistic-mesoscale coupling is then manifested in our formulation of a kinetic Monte Carlo description of dislocation glide in Si at the mesoscale, based on kink mechanisms. As a result, the nature of "weak obstacles" to kink propagation, a long-standing postulate for interpreting low stress dislocation mobility data, is clarified. This model is then generalized to incorporate cross slip for modeling screw dislocation motion in a BCC lattice. Lastly, a physically-motivated procedure is derived for removing the stress singularity in mesoscale dislocation dynamics simulations.<br>by Wei Cai.<br>Ph.D.

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Kibey, Sandeep A. "Mesoscale models for stacking faults, deformation twins and martensitic transformations : linking atomistics to continuum. /." 2007. http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqdiss&rft_dat=xri:pqdiss:3290271.

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Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2007.<br>Source: Dissertation Abstracts International, Volume: 68-11, Section: B, page: 7621. Adviser: Huseyin Sehitoglu. Includes bibliographical references (leaves 117-130) Available on microfilm from Pro Quest Information and Learning.

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Books on the topic "Atomistic and Mesoscale"

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Allen, Michael P., and Dominic J. Tildesley. Mesoscale methods. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198803195.003.0012.

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Coarse-graining is an increasingly commonplace approach to study, as economically as possible, large-scale, and long-time phenomena. This chapter covers the main methods. Brownian and Langevin dynamics are introduced, with practical details of the solution of the modified equations of motion. Several techniques which aim to bridge the gap to the hydrodynamic regime are described: these include dissipative particle dynamics, multiparticle collision dynamics, and the lattice Boltzmann method. Several examples of program code are provided. In the last part of the chapter, the derivation of a coarse-grained potential from an atomistic one is considered using force-matching and structure-matching, and the limitations of these approaches are discussed.

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Book chapters on the topic "Atomistic and Mesoscale"

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Gelb, Lev D. "Simulation and Modeling of Aerogels Using Atomistic and Mesoscale Methods." In Aerogels Handbook. Springer New York, 2011. http://dx.doi.org/10.1007/978-1-4419-7589-8_24.

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Chennamsetty, N., H. Bock, M. Lísal, and J. K. Brennan. "An Introduction to Coarse-Graining Approaches: Linking Atomistic and Mesoscales." In Process Systems Engineering. Wiley-VCH Verlag GmbH & Co. KGaA, 2014. http://dx.doi.org/10.1002/9783527631209.ch53.

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Chennamsetty, N., H. Bock, M. Lísal, and J. K. Brennan. "An Introduction to Coarse-Graining Approaches: Linking Atomistic and Mesoscales." In Process Systems Engineering. Wiley-VCH Verlag GmbH & Co. KGaA, 2011. http://dx.doi.org/10.1002/9783527631315.ch2.

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"Studies on the Microstructure in Water–Surfactant Systems Using Atomistic and Mesoscale Simulations." In Molecular Modeling for the Design of Novel Performance Chemicals and Materials. CRC Press, 2012. http://dx.doi.org/10.1201/b11590-11.

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"Overcoming Large Time- and Length-Scale Challenges in Molecular Modeling: A Review of Atomistic to Mesoscale Coarse-Graining Methods." In Multiscale Modeling. CRC Press, 2010. http://dx.doi.org/10.1201/b10454-5.

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Conference papers on the topic "Atomistic and Mesoscale"

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Gautieri, Alfonso, Sebastien Uzel, Simone Vesentini, Alberto Redaelli, and Markus J. Buehler. "Osteogenesis Imperfecta: Molecular and Mesoscale Disease Mechanisms." In ASME 2009 Summer Bioengineering Conference. American Society of Mechanical Engineers, 2009. http://dx.doi.org/10.1115/sbc2009-204530.

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Osteogenesis Imperfecta (OI) is a genetic disorder in collagen characterized by mechanically weakened tendon and fragile bones that affects more than 1 in 10,000 individuals. Even though many studies have attempted to associate specific mutation types with phenotypic severity, the mechanisms by which a single point mutation influences the mechanical behavior of tissues at multiple length-scales remain unknown. Here we show by a hierarchy of full atomistic and mesoscale simulation that OI mutations severely compromise the mechanical properties of collagenous tissues at multiple scales, from single molecules to collagen fibrils.

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Joshi, Kaushik, and Santanu Chaudhuri. "Extending atomistic scale chemistry to mesoscale model of condensed-phase deflagration." In SHOCK COMPRESSION OF CONDENSED MATTER - 2015: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter. Author(s), 2017. http://dx.doi.org/10.1063/1.4971483.

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Uzel, Sebastien, and Markus J. Buehler. "Molecular and Mesoscale Mechanisms of Osteogenesis Imperfecta Disease." In ASME 2010 First Global Congress on NanoEngineering for Medicine and Biology. ASMEDC, 2010. http://dx.doi.org/10.1115/nemb2010-13160.

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Collagen is a crucial structural protein material, formed through a hierarchical assembly of tropocollagen molecules, arranged in collagen fibrils that constitute the basis for larger-scale fibrils and fibers. Osteogenesis imperfecta is a genetic disorder in collagen characterized by mechanically weakened tendon, fragile bones, skeletal deformities and in severe cases prenatal death. Even though many studies have attempted to associate specific mutation types with phenotypic severity, the mechanisms by which a single point mutation influences the mechanical behavior of tissues at multiple length-scales remain unknown. In this study, we report a series of systematic molecular scale based bottom-up computational experiments focused on pure collagenous tissue, carried out using atomistic-level molecular dynamics (MD), adaptive Poison-Boltzmann solver (APBS) calculations, and a mesoscale molecular model of collagen fibrils.

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Liu, Yaling, and Samir M. Iqbal. "A Mesoscale Model for Molecular Interaction in Functionalized Nanopores." In ASME 2008 International Mechanical Engineering Congress and Exposition. ASMEDC, 2008. http://dx.doi.org/10.1115/imece2008-68542.

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Nanopores have been used to detect DNA translocation and gene detection. However, the interaction between DNA and nanopore is still not well understood due to the small size of DNA/nanopore and dynamic translocation process. Very recently, various chemical modifications have been applied on nanopore surface for improved signal yield and selective detection. Thus, it is important to characterize the interaction between DNA and chemically modified nanopores. This paper intends to develop an understanding of the interaction between DNA and chemically modified nanopore surface and the translocation process of DNA by probing the DNA-nanopore interaction mechanisms through computational modeling. The DNA-nanopore interaction will be explored through a model that links atomistic DNA-nanopore interaction to meso-scale particle dynamics. Critical interrelationships between physical properties of the nanopore (surface properties, sizes, roughness etc.), electric field strength, and translocation kinetics will be established. This research not only advances the molecular-level understanding of the DNA-nanopore interface, but would also help design lab-on-chip devices for molecule based diagnosis.

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Gray, Jessica, Soheil Fatehiboroujeni, and Sachin Goyal. "Robustness Analysis of Algorithms to Estimate Constitutive Laws of Biological Filaments." In ASME 2015 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/imece2015-52113.

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The structure-function relationship of biological filaments is greatly impacted by their mesoscale mechanics that involves twisting and bending deformations. For example, the mechanics of DNA looping is a key driver in gene regulation. The continuum-rod models have emerged as efficient tools for simulating the nonlinear dynamics of such deformations. However, there is no direct way to derive or measure the constitutive law of biological filaments for their continuum modeling. Therefore, it is an active area of research to develop inverse algorithms based on a continuum rod model that can estimate the constitutive law from the atomistic configurations of the filament. This paper presents a set of such algorithms that can use data from the dynamic states of deformation obtained from atomistic simulations or other sources. Depending on the kinematic quantities that are computed from the configuration data, the inverse algorithms differ in their steps to estimate the internal restoring moments and forces. The paper investigates and compares the robustness of these inverse algorithms accounting for the effect of noise in the data.

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Reports on the topic "Atomistic and Mesoscale"

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Jiang, Chao, Jia-Hong Ke, Pierre-Clement Simon, Wen Jiang, and Larry Aagesen Jr. Atomistic and mesoscale simulations to determine effective diffusion coefficient of fission products in SiC. Office of Scientific and Technical Information (OSTI), 2021. http://dx.doi.org/10.2172/1825508.

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