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Enhancing Coarse-Grained Models through Machine Learning
pubs.acs.org/doi/10.1021/acs.jcim.4c00537 Private View
The system size and sampling time issues can be lessened by representing the system in a low-resolution “Coarse-Grained” (CG) model which significantly reduces the number of particles in the system. ... and material properties is of basic concern in modern soft material science and includes std. properties of bulk materials and surface and ...
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The system size and sampling time issues can be lessened by representing the system in a low-resolution “Coarse-Grained” (CG) model which significantly reduces the number of particles in the system. ... and material properties is of basic concern in modern soft material science and includes std. properties of bulk materials and surface and ...
Granite | Composition, Properties, Types, & Uses | Britannica
www.britannica.com/science/granite Private View
granite, coarse- or medium-grained intrusive igneous rock that is rich in quartz and feldspar; it is the most common plutonic rock of the Earth’s crust, forming by the cooling of magma (silicate melt) at depth. Learn about the use of gamma-ray spectroscopy to identify the quarry that was the source of granite found in ancient Roman ruins. See ...
granite, coarse- or medium-grained intrusive igneous rock that is rich in quartz and feldspar; it is the most common plutonic rock of the Earth’s crust, forming by the cooling of magma (silicate melt) at depth. Learn about the use of gamma-ray spectroscopy to identify the quarry that was the source of granite found in ancient Roman ruins. See ...
Structural Coarse-Graining via Multiobjective Optimization with ...
pubs.acs.org/doi/10.1021/acs.jctc.3c01348 Private View
In the realm of multiscale molecular simulations, structure-based coarse-graining is a prominent approach for creating efficient coarse-grained (CG) representations of soft matter systems, such as polymers. This involves optimizing CG interactions by matching static correlation functions of the corresponding degrees of freedom in all-atom (AA) models. Here, we present a versatile method ...
In the realm of multiscale molecular simulations, structure-based coarse-graining is a prominent approach for creating efficient coarse-grained (CG) representations of soft matter systems, such as polymers. This involves optimizing CG interactions by matching static correlation functions of the corresponding degrees of freedom in all-atom (AA) models. Here, we present a versatile method ...
Coarse-grained models - Latest research and news | Nature
www.nature.com/subjects/coarse-grained-models Private View
Coarse-grained models are computational models that mimic the behaviour of a complex system by breaking it down into simpler sub-components. ... Revealing process and material parameter effects on ...
Coarse-grained models are computational models that mimic the behaviour of a complex system by breaking it down into simpler sub-components. ... Revealing process and material parameter effects on ...
Ultrafine-Grained Materials | SpringerLink
link.springer.com/chapter/10.1007/978-3-031-31729-3_1 Private View
In order to convert a coarse-grained solid into a material with ultrafine grains, it is necessary both to impose an exceptionally high strain in order to introduce a high density of dislocations and for these dislocations to subsequently rearrange to form an array of grain boundaries. In practice, however, conventional metal-working procedures ...
In order to convert a coarse-grained solid into a material with ultrafine grains, it is necessary both to impose an exceptionally high strain in order to introduce a high density of dislocations and for these dislocations to subsequently rearrange to form an array of grain boundaries. In practice, however, conventional metal-working procedures ...
Uncertainty driven active learning of coarse grained free ... - Nature
www.nature.com/articles/s41524-023-01183-5 Private View
Top-down coarse grained force fields are well established with widespread use across different applications 3,4,12,13,14,15,16,17,18,20,21, while the development of bottom-up coarse grained models ...
Top-down coarse grained force fields are well established with widespread use across different applications 3,4,12,13,14,15,16,17,18,20,21, while the development of bottom-up coarse grained models ...
Coarse‐grained molecular dynamics simulation of polymers: Structures ...
wires.onlinelibrary.wiley.com/doi/10.1002/wcms.1683?af=R Private View
State Key Laboratory of Supramolecular Structure and Materials, Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun, China. ... For the simulations of polymeric systems, coarse-grained (CG) molecular dynamics simulations are computationally demanding not only because of their high computational efficiency, but ...
State Key Laboratory of Supramolecular Structure and Materials, Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun, China. ... For the simulations of polymeric systems, coarse-grained (CG) molecular dynamics simulations are computationally demanding not only because of their high computational efficiency, but ...
Multiscale mechanics and molecular dynamics simulations of the ... - Nature
www.nature.com/articles/s43246-023-00391-2 Private View
Leelaprachakul, T., Kubo, A. & Umeno, Y. Coarse-grained molecular dynamics simulation of polycarbonate deformation: dependence of mechanical performance by the effect of spatial distribution and ...
Leelaprachakul, T., Kubo, A. & Umeno, Y. Coarse-grained molecular dynamics simulation of polycarbonate deformation: dependence of mechanical performance by the effect of spatial distribution and ...
Coarse-Grained Crystal Graph Neural Networks for Reticular Materials ...
pubs.acs.org/doi/10.1021/acs.jcim.3c02083 Private View
Coarse-grained crystal graph neural networks showed decent accuracy at low computational costs, making them a valuable alternative to omnipresent atomic-level algorithms. Moreover, the presented models can be successfully integrated into an inverse materials design pipeline as estimators of the objective function.
Coarse-grained crystal graph neural networks showed decent accuracy at low computational costs, making them a valuable alternative to omnipresent atomic-level algorithms. Moreover, the presented models can be successfully integrated into an inverse materials design pipeline as estimators of the objective function.
Studying the mechanical behavior of a generic thermoplastic by means of ...
journals.sagepub.com/doi/full/10.1177/09673911231208590 Private View
In general, coarse graining is divided into bottom-up and top-down strategies. 21 The former establishes a structural mapping based on atomistic reference simulations and thus transfers the chemical and physical characteristics to the coarse-grained scale. 20 Bottom-up coarse graining typically suffers limited transferability to different ...
In general, coarse graining is divided into bottom-up and top-down strategies. 21 The former establishes a structural mapping based on atomistic reference simulations and thus transfers the chemical and physical characteristics to the coarse-grained scale. 20 Bottom-up coarse graining typically suffers limited transferability to different ...
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Learning Collective Variables and Coarse Grained Models
www.imsi.institute/.../learning-collective-variables-and-coarse-grained-models Private View
Lightning Talks. Luke Evans, Model Misspecification and Collective Variables in Simulation-based inference for cryo-EM Matteo Carli, Nonparametric free energy estimation in high-dimensional CV spaces John Maier, Designing target-optimized coarse-grained representations for soft materials using attentive message-passing Xiaoou Cheng, The surprising efficiency of temporal difference learning for ...
Lightning Talks. Luke Evans, Model Misspecification and Collective Variables in Simulation-based inference for cryo-EM Matteo Carli, Nonparametric free energy estimation in high-dimensional CV spaces John Maier, Designing target-optimized coarse-grained representations for soft materials using attentive message-passing Xiaoou Cheng, The surprising efficiency of temporal difference learning for ...
Δ-Learning applied to coarse-grained homogeneous liquids
pubs.aip.org/.../5/054104/2904913/Learning-applied-to-coarse-grained-homogeneous Private View
Coarse-grained molecular dynamics (CGMD) simulations address lengthscales and timescales that are critical to many chemical and material applications. Nevertheless, contemporary CGMD modeling is relatively bespoke and there are no black-box CGMD methodologies available that could play a comparable role in discovery applications that density ...
Coarse-grained molecular dynamics (CGMD) simulations address lengthscales and timescales that are critical to many chemical and material applications. Nevertheless, contemporary CGMD modeling is relatively bespoke and there are no black-box CGMD methodologies available that could play a comparable role in discovery applications that density ...
Gaussian representation of coarse-grained interactions of liquids ...
par.nsf.gov/biblio/10508664-gaussian-representation-coarse-grained... Private View
Low resolution coarse-grained (CG) models provide remarkable com- putational and conceptual advantages for simulating soft materials. In principle, bottom-up CG models can reproduce all structural and thermodynamic properties of atomically detailed models that can be observed at the resolution of the CG model.
Low resolution coarse-grained (CG) models provide remarkable com- putational and conceptual advantages for simulating soft materials. In principle, bottom-up CG models can reproduce all structural and thermodynamic properties of atomically detailed models that can be observed at the resolution of the CG model.
Distilling coarse-grained representations of molecular electronic ...
pubs.aip.org/aip/jcp/article/160/2/024109/2932836 Private View
Bottom-up methods for coarse-grained (CG) molecular modeling are critically needed to establish rigorous links between atomistic reference data and reduced molecular representations. For a target molecule, the ideal reduced CG representation is a function of both the conformational ensemble of the system and the target physical observable(s) to ...
Bottom-up methods for coarse-grained (CG) molecular modeling are critically needed to establish rigorous links between atomistic reference data and reduced molecular representations. For a target molecule, the ideal reduced CG representation is a function of both the conformational ensemble of the system and the target physical observable(s) to ...
Atomic faulting induced exceptional cryogenic strain hardening in ...
www.science.org/doi/10.1126/science.adj3974 Private View
Coarse-grained materials are widely accepted to display the highest strain hardening and the best tensile ductility. We experimentally report an attractive strain hardening rate throughout the deformation stage at 77 kelvin in a stable single-phase alloy with gradient dislocation cells that even surpasses its coarse-grained counterparts.
Coarse-grained materials are widely accepted to display the highest strain hardening and the best tensile ductility. We experimentally report an attractive strain hardening rate throughout the deformation stage at 77 kelvin in a stable single-phase alloy with gradient dislocation cells that even surpasses its coarse-grained counterparts.
3D microscopy at the nanoscale reveals unexpected lattice ... - Science
www.science.org/doi/10.1126/science.adj2522 Private View
The characteristics and arrangement of these grains, and of the grain boundaries (GBs) between the grains, are fundamental in determining material properties, including plasticity, i.e., the ability to undergo permanent shape change (1, 2). In coarse-grained metals and alloys, plasticity is most typically sustained by the nucleation and glide ...
The characteristics and arrangement of these grains, and of the grain boundaries (GBs) between the grains, are fundamental in determining material properties, including plasticity, i.e., the ability to undergo permanent shape change (1, 2). In coarse-grained metals and alloys, plasticity is most typically sustained by the nucleation and glide ...
Coarse-grained force field for ZIF-8: A study on adsorption, diffusion ...
pubs.aip.org/aip/jcp/article/160/20/204706/3294574/Coarse-grained-force-field... Private View
The intricate architecture of these materials necessitates the use of advanced computational techniques for a comprehensive understanding of their molecular structure and prediction of their physical properties. Coarse-grained (CG) simulations shine a spotlight on the often-neglected influences of defects, pressure effects, and spatial ...
The intricate architecture of these materials necessitates the use of advanced computational techniques for a comprehensive understanding of their molecular structure and prediction of their physical properties. Coarse-grained (CG) simulations shine a spotlight on the often-neglected influences of defects, pressure effects, and spatial ...
In situ neutron diffraction for analysing complex coarse-grained ...
www.researchgate.net/publication/372856056_In_situ_neutron_diffraction_for... Private View
(2023). 56, 1242–1251 Manuel Hinterstein et al. Neutron diffraction for coarse-grained materials 1243 Heinz Maier-Leibnitz Zentrum (MLZ) (Hoelzel et al. , 2012), D2B or D20 at the Institut Laue ...
(2023). 56, 1242–1251 Manuel Hinterstein et al. Neutron diffraction for coarse-grained materials 1243 Heinz Maier-Leibnitz Zentrum (MLZ) (Hoelzel et al. , 2012), D2B or D20 at the Institut Laue ...
Strengthening mechanisms analysis and tailoring of bimodal grain ...
link.springer.com/article/10.1007/s12598-024-02799-2 Private View
In particular, materials with a bimodal grain size distribution demonstrate high strength and high ductility; ultrafine grains contribute to strength and coarse grains ensure ductility [18,19,20,21,22]. HEAs with bimodal grain size distributions have been fabricated using both traditional ingot metallurgy and powder metallurgy processes.
In particular, materials with a bimodal grain size distribution demonstrate high strength and high ductility; ultrafine grains contribute to strength and coarse grains ensure ductility [18,19,20,21,22]. HEAs with bimodal grain size distributions have been fabricated using both traditional ingot metallurgy and powder metallurgy processes.
Materials | Free Full-Text | Coarse-Grained Monte Carlo Simulations ...
www.mdpi.com/1996-1944/17/1/95 Private View
Coarse-grained Monte Carlo (CGMC) simulation inputs include tetrahedral geometry and binding energy parameters derived from DFT simulations for aluminate and silicate monomers. ... prior atomistic computational work delving deeper into the intricate relationship between pH levels and the resulting material’s properties, including pore size ...
Coarse-grained Monte Carlo (CGMC) simulation inputs include tetrahedral geometry and binding energy parameters derived from DFT simulations for aluminate and silicate monomers. ... prior atomistic computational work delving deeper into the intricate relationship between pH levels and the resulting material’s properties, including pore size ...