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Formations of force network and softening of amorphous elastic ... - Nature
www.nature.com/articles/s41598-024-59498-2 Private View
Recently, coarse-grained models have successfully demonstrated the fracture of amorphous materials 22,23. In these models, it is assumed that density is heterogeneous, and the shear modulus ...
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Recently, coarse-grained models have successfully demonstrated the fracture of amorphous materials 22,23. In these models, it is assumed that density is heterogeneous, and the shear modulus ...
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 ...
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 ...
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 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 ...
Two-Dimensional Metal–Organic Framework Self-Assembly and Defect ...
pubs.acs.org/doi/10.1021/acs.chemmater.3c02049 Private View
Metal–organic frameworks (MOFs) are crystalline materials that self-assemble from inorganic nodes and organic linkers, and isoreticular chemistry allows for modular and synthetic reagents of various sizes. In this study, a MOF’s components─metal nodes and organic linkers─are constructed in a coarse-grained model from isotropic beads, retaining the basic symmetries of the molecular ...
Metal–organic frameworks (MOFs) are crystalline materials that self-assemble from inorganic nodes and organic linkers, and isoreticular chemistry allows for modular and synthetic reagents of various sizes. In this study, a MOF’s components─metal nodes and organic linkers─are constructed in a coarse-grained model from isotropic beads, retaining the basic symmetries of the molecular ...
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 thermodynamic states 21 and distorted dynamics. 22 On ...
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 thermodynamic states 21 and distorted dynamics. 22 On ...
Coarse-Graining and Forecasting Atomic Material Simulations with ...
journals.aps.org/prl/abstract/10.1103/PhysRevLett.131.236101 Private View
A forecast confidence, essential for practical application, is derived by propagating forecasts through the Mahalanobis outlier distance, providing a powerful tool to assess coarse-grained models. Application to nanoparticles and yielding of nanoscale dislocation networks confirms low uncertainty forecasts are accurate and resampling allows for the propagation of smooth property distributions.
A forecast confidence, essential for practical application, is derived by propagating forecasts through the Mahalanobis outlier distance, providing a powerful tool to assess coarse-grained models. Application to nanoparticles and yielding of nanoscale dislocation networks confirms low uncertainty forecasts are accurate and resampling allows for the propagation of smooth property distributions.
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 ...
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 ...
The Mechanical Behavior and Constitutive Model Study of Coarse-Grained ...
www.mdpi.com/2075-5309/14/1/200 Private View
To address loading and unloading issues in civil and hydraulic engineering projects that employ coarse-grained soil as fill material under plane strain conditions during construction and operation, cyclic loading–unloading large-scale plane strain tests were conducted on two types of coarse-grained soils. The effects of coarse-grained soil properties on shear behavior and various modulus ...
To address loading and unloading issues in civil and hydraulic engineering projects that employ coarse-grained soil as fill material under plane strain conditions during construction and operation, cyclic loading–unloading large-scale plane strain tests were conducted on two types of coarse-grained soils. The effects of coarse-grained soil properties on shear behavior and various modulus ...
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Coarse-Grained Crystal Graph Neural Networks for Reticular Materials Design
www.semanticscholar.org/paper/Coarse-Grained-Crystal-Graph-Neural-Networks-for... Private View
A new way of representing materials is proposed, aiming to overcome the limitations of existing methods; the message passing is performed on the coarse-grained crystal graph that comprises molecular building units, which aims to challenge the prevailing atomic-centric perspective on reticular materials design. Reticular materials, including metal-organic frameworks and covalent organic ...
A new way of representing materials is proposed, aiming to overcome the limitations of existing methods; the message passing is performed on the coarse-grained crystal graph that comprises molecular building units, which aims to challenge the prevailing atomic-centric perspective on reticular materials design. Reticular materials, including metal-organic frameworks and covalent organic ...
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.
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 coarse-graining (CG) of MOFs is a potential solution for pressing challenges in the dynamic of computational materials science. 37 Investigation of MOFs with CG force fields was initiated a decade ago. 38 Pioneering efforts ventured into exploring HKUST-1 through the lens of CG, unveiling profound insights into structural defects, stability, and the bulk modulus. 39,40 Later in 2020, Rogge ...
The coarse-graining (CG) of MOFs is a potential solution for pressing challenges in the dynamic of computational materials science. 37 Investigation of MOFs with CG force fields was initiated a decade ago. 38 Pioneering efforts ventured into exploring HKUST-1 through the lens of CG, unveiling profound insights into structural defects, stability, and the bulk modulus. 39,40 Later in 2020, Rogge ...
Coarse-grained modeling of DNA–RNA hybrids | The Journal of Chemical ...
pubs.aip.org/aip/jcp/article/160/11/115101/3275728/Coarse-grained-modeling-of... Private View
Tools. We introduce oxNA, a new model for the simulation of DNA–RNA hybrids that is based on two previously developed coarse-grained models—oxDNA and oxRNA. The model naturally reproduces the physical properties of hybrid duplexes, including their structure, persistence length, and force-extension characteristics.
Tools. We introduce oxNA, a new model for the simulation of DNA–RNA hybrids that is based on two previously developed coarse-grained models—oxDNA and oxRNA. The model naturally reproduces the physical properties of hybrid duplexes, including their structure, persistence length, and force-extension characteristics.
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 ...
paperswithcode.com/paper/coarse-grained-crystal-graph-neural-networks 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. Overall, the coarse-grained ...
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. Overall, the coarse-grained ...
Materials | Free Full-Text | Enhanced Coarse-Grained WC-Co (Ce ...
www.mdpi.com/1996-1944/16/16/5506 Private View
In the current research, when preparing coarse-grained or ultra-coarse cemented carbides, due to the coarse initial grains, grain fragmentation defects easily occur at the boundary of the binder phase, making the material prone to poor wettability and grain growth issues, which deteriorates the mechanical properties of the composites [12,13,14].
In the current research, when preparing coarse-grained or ultra-coarse cemented carbides, due to the coarse initial grains, grain fragmentation defects easily occur at the boundary of the binder phase, making the material prone to poor wettability and grain growth issues, which deteriorates the mechanical properties of the composites [12,13,14].
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.