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Ultrafine-Grained Materials | SpringerLink
link.springer.com/chapter/10.1007/978-3-031-31729-3_1 Private View
Ultrafine-grained materials can have a very fine grain size such as less than 100 nm, in which case they are typically designated nanocrystalline materials. Two basic and complementary approaches have been developed during the last three decades for the synthesis of UFG materials and these are known as the “bottom-up” and the “top-down” approaches.
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Ultrafine-grained materials can have a very fine grain size such as less than 100 nm, in which case they are typically designated nanocrystalline materials. Two basic and complementary approaches have been developed during the last three decades for the synthesis of UFG materials and these are known as the “bottom-up” and the “top-down” approaches.
Uncertainty driven active learning of coarse grained free ... - Nature
www.nature.com/articles/s41524-023-01183-5 Private View
This would allow for more rapid development of coarse grained models in materials screening settings. We emphasize that there is a tradeoff in single- and two-species representations for ...
This would allow for more rapid development of coarse grained models in materials screening settings. We emphasize that there is a tradeoff in single- and two-species representations for ...
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 ...
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 ...
Coarse‐grained molecular dynamics simulation of polymers: Structures ...
wires.onlinelibrary.wiley.com/doi/10.1002/wcms.1683?af=R Private View
For the simulations of polymeric systems, coarse-grained (CG) molecular dynamics simulations are computationally demanding not only because of their high computational efficiency, but also these CG models can provide sufficient structural and dynamical properties at both micro- and meso-scopic levels.
For the simulations of polymeric systems, coarse-grained (CG) molecular dynamics simulations are computationally demanding not only because of their high computational efficiency, but also these CG models can provide sufficient structural and dynamical properties at both micro- and meso-scopic levels.
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 ...
Enhancing Coarse-Grained Models through Machine Learning
pubs.acs.org/doi/10.1021/acs.jcim.4c00537 Private View
We introduce a general framework for constructing coarse-grained potential models without ad hoc approxns. such as limiting the potential to two- and/or three-body contributions. The scheme, called the Deep Coarse-Grained Potential (abbreviated DeePCG), exploits a carefully crafted neural network to construct a many-body coarse-grained potential.
We introduce a general framework for constructing coarse-grained potential models without ad hoc approxns. such as limiting the potential to two- and/or three-body contributions. The scheme, called the Deep Coarse-Grained Potential (abbreviated DeePCG), exploits a carefully crafted neural network to construct a many-body coarse-grained potential.
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 ...
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.
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 be reproduced at the CG resolution.
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 be reproduced at the CG resolution.
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 ... Research Open Access 14 Mar 2024 npj Computational Materials.
Coarse-grained models are computational models that mimic the behaviour of a complex system by breaking it down into simpler sub ... Research Open Access 14 Mar 2024 npj Computational Materials.
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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 ...
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 ...
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 ...
Experimental study on static and dynamic characteristics of ... - Springer
link.springer.com/article/10.1007/s11440-023-01876-7 Private View
Cementitious coarse-grained soils are widely used as filling materials in infrastructure projects such as high-speed railway subgrades, earth dams, and highway bases, due to their excellent strength, stiffness, and stability performances. This study conducted unconfined compression tests on fine-grained soils first to investigate the optimal mixing ratio of the raw material (metakaolin) and ...
Cementitious coarse-grained soils are widely used as filling materials in infrastructure projects such as high-speed railway subgrades, earth dams, and highway bases, due to their excellent strength, stiffness, and stability performances. This study conducted unconfined compression tests on fine-grained soils first to investigate the optimal mixing ratio of the raw material (metakaolin) and ...
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 ...
Metals | Free Full-Text | Precipitation Thermodynamics in an Al–Zn ...
www.mdpi.com/2075-4701/14/6/625 Private View
In order to gain insight into the influence of grain size on precipitation thermodynamics, bulk materials of coarse-grained (CG), ultrafine-grained (UFG) (with or without dislocations), and nanocrystalline (NC) 7075 Al alloy have been fabricated by solid solution treatment, equal-channel angular pressing (ECAP), or high-pressure torsion (HPT) processes.
In order to gain insight into the influence of grain size on precipitation thermodynamics, bulk materials of coarse-grained (CG), ultrafine-grained (UFG) (with or without dislocations), and nanocrystalline (NC) 7075 Al alloy have been fabricated by solid solution treatment, equal-channel angular pressing (ECAP), or high-pressure torsion (HPT) processes.
Unraveling Tribochemistry and Self-Lubrication Mechanism of ...
pubs.acs.org/doi/10.1021/acsami.3c10784 Private View
Lubrication of polymeric materials generally involves processes of atomic-scale chemical bond forming/breaking at the interface and mesoscale chain reorientation, disentanglement, and so forth. However, it is difficult to describe the important aspects of tribochemical reactions by conventional coarse-grained molecular dynamics (CGMD) simulations. Here, reactive CGMD simulations were conducted ...
Lubrication of polymeric materials generally involves processes of atomic-scale chemical bond forming/breaking at the interface and mesoscale chain reorientation, disentanglement, and so forth. However, it is difficult to describe the important aspects of tribochemical reactions by conventional coarse-grained molecular dynamics (CGMD) simulations. Here, reactive CGMD simulations were conducted ...
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 ...
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 simulation and dynamic bridging for turbulent mixing ...
www.sciencedirect.com/science/article/abs/pii/S0045793024000173 Private View
Summary and conclusions. We revisited coarse-grained simulation strategies for turbulent material mixing applications involving shock-driven turbulence in the context of LANL’s Eulerian xRAGE hydrodynamics and BHR RANS codes, using the newly-available more-accurate LMC-xRAGE hydrodynamics. xRAGE LES and a recently proposed [14] dynamic LES ...
Summary and conclusions. We revisited coarse-grained simulation strategies for turbulent material mixing applications involving shock-driven turbulence in the context of LANL’s Eulerian xRAGE hydrodynamics and BHR RANS codes, using the newly-available more-accurate LMC-xRAGE hydrodynamics. xRAGE LES and a recently proposed [14] dynamic LES ...