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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 ...
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 ...
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 ...
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 ...
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 ...
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.
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.
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design
arxiv.org/abs/2310.10732 Private View
In this work, we propose MOFDiff: a coarse-grained (CG) diffusion model that generates CG MOF structures through a denoising diffusion process over the coordinates and identities of the building blocks. The all-atom MOF structure is then determined through a novel assembly algorithm. Equivariant graph neural networks are used for the diffusion ...
In this work, we propose MOFDiff: a coarse-grained (CG) diffusion model that generates CG MOF structures through a denoising diffusion process over the coordinates and identities of the building blocks. The all-atom MOF structure is then determined through a novel assembly algorithm. Equivariant graph neural networks are used for the diffusion ...
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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 ...
Formation of Peripheral Coarse Grain in Thin-Walled Al–Mg ... - Springer
link.springer.com/article/10.1007/s11661-023-07144-3 Private View
2.1 Industrial Sized Processing Route of Al–Mg–Si Extrusion. As sample material five experimental alloys of the Al–Mg–Si class have been designed that aim to have a medium to high strength. Their chemical composition is listed in Table I.With increasing amount of the hardening-phase forming elements Mg, Si and Cu, the weight fraction of dispersoid forming elements (DFE) Fe, Mn and Cr ...
2.1 Industrial Sized Processing Route of Al–Mg–Si Extrusion. As sample material five experimental alloys of the Al–Mg–Si class have been designed that aim to have a medium to high strength. Their chemical composition is listed in Table I.With increasing amount of the hardening-phase forming elements Mg, Si and Cu, the weight fraction of dispersoid forming elements (DFE) Fe, Mn and Cr ...
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 ...
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 ...
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 ...
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 ...
Effect of Grain Size on the Heat-Affected Zone (HAZ) Cracking ...
link.springer.com/article/10.1007/s11661-023-07241-3 Private View
[42,54] The fine-grained material (H2) solution treated at 1075 °C/60 min was found to have a greater number of triple-point junctions than coarse-grained material (mill-annealed) as shown in Figure 2. The presence of longer interface-sliding length in the samples with coarse grains increased the strains at grain boundary triple junctions and ...
[42,54] The fine-grained material (H2) solution treated at 1075 °C/60 min was found to have a greater number of triple-point junctions than coarse-grained material (mill-annealed) as shown in Figure 2. The presence of longer interface-sliding length in the samples with coarse grains increased the strains at grain boundary triple junctions and ...
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 ...
Microstructure and Low-Temperature Toughness of Reheated Coarse-Grained ...
link.springer.com/article/10.1007/s11665-024-09315-8 Private View
The microstructure and low-temperature impact toughness of the reheated coarse-grained heat-affected zone (CGHAZ) of 06Ni9DR steel were investigated by using optical microscopy (OM), scanning electron microscopy (SEM), backscattered electron diffraction (EBSD) and welding thermal simulation techniques. The results show that both the impact energy and hardness of the reheated CGHAZ increase ...
The microstructure and low-temperature impact toughness of the reheated coarse-grained heat-affected zone (CGHAZ) of 06Ni9DR steel were investigated by using optical microscopy (OM), scanning electron microscopy (SEM), backscattered electron diffraction (EBSD) and welding thermal simulation techniques. The results show that both the impact energy and hardness of the reheated CGHAZ increase ...
Materials | Free Full-Text | Enhanced Coarse-Grained WC-Co (Ce ...
www.mdpi.com/1996-1944/16/16/5506 Private View
The exploration of coarse-grained WC cemented carbide has become a research hotspot for its application in the fields of rock cutting and mining; a key issue is how to achieve uniform dispersion and densification of the sintered phase, as well as how to obtain better mechanical properties. In this paper, chemical co-precipitation, combined with hydrogen reduction, was adopted. CoCl2·6H2O and ...
The exploration of coarse-grained WC cemented carbide has become a research hotspot for its application in the fields of rock cutting and mining; a key issue is how to achieve uniform dispersion and densification of the sintered phase, as well as how to obtain better mechanical properties. In this paper, chemical co-precipitation, combined with hydrogen reduction, was adopted. CoCl2·6H2O and ...