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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 ...
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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 ...
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
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.
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.
Anisotropic molecular coarse-graining by force and torque matching with ...
pubs.aip.org/aip/jcp/article/159/2/024110/2901764 Private View
These simplifications have led to the development of molecular coarse-grained models to study large, complex materials and biological systems. 12 Parameterization of coarse-grained interaction potentials commonly uses one of two strategies: the top-down approach, in which parameters are tuned to match macroscopic observables, as exemplified by ...
These simplifications have led to the development of molecular coarse-grained models to study large, complex materials and biological systems. 12 Parameterization of coarse-grained interaction potentials commonly uses one of two strategies: the top-down approach, in which parameters are tuned to match macroscopic observables, as exemplified by ...
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 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 ...
Metals | Free Full-Text | Precipitation Thermodynamics in an Al ... - MDPI
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.
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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 ...
3D microscopy at the nanoscale reveals unexpected lattice ... - Science
www.science.org/doi/10.1126/science.adj2522 Private View
In coarse-grained metals and alloys, plasticity is most typically sustained by the nucleation and glide of dislocations (linear crystal lattice defects). This behavior is accompanied both by crystal lattice rotations and by work hardening, which occurs due to the storage of dislocations during the deformation process ( 3 , 4 ).
In coarse-grained metals and alloys, plasticity is most typically sustained by the nucleation and glide of dislocations (linear crystal lattice defects). This behavior is accompanied both by crystal lattice rotations and by work hardening, which occurs due to the storage of dislocations during the deformation process ( 3 , 4 ).
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.
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 ...
Effect of Grain Size on the Heat-Affected Zone (HAZ) Cracking ...
link.springer.com/article/10.1007/s11661-023-07241-3 Private View
During HAZ simulation, the fine-grained material (H2 condition) could withstand multiple passes (4 cycles) up to a temperature of 1150 °C without any defects, whereas for coarse-grained (H1 condition) material, the temperature limit for obtaining defect-free welds has reduced to 1050 °C.
During HAZ simulation, the fine-grained material (H2 condition) could withstand multiple passes (4 cycles) up to a temperature of 1150 °C without any defects, whereas for coarse-grained (H1 condition) material, the temperature limit for obtaining defect-free welds has reduced to 1050 °C.
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. Elevated pH values may can alter reactivity and phase stability, or, in the structural concrete application, may passivate the embedded steel reinforcement.
Coarse-grained Monte Carlo (CGMC) simulation inputs include tetrahedral geometry and binding energy parameters derived from DFT simulations for aluminate and silicate monomers. Elevated pH values may can alter reactivity and phase stability, or, in the structural concrete application, may passivate the embedded steel reinforcement.
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 ...