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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. ... mol. wt., and material properties is of basic concern in modern soft material science and includes std. properties of bulk materials and surface and interface aspects, as well as the relation between structure and function in nanoscopic objects and mol. assemblies of both synthetic 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. ... mol. wt., and material properties is of basic concern in modern soft material science and includes std. properties of bulk materials and surface and interface aspects, as well as the relation between structure and function in nanoscopic objects and mol. assemblies of both synthetic and ...
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
State Key Laboratory of Supramolecular Structure and Materials, Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun, China. Correspondence. ... 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. ...
State Key Laboratory of Supramolecular Structure and Materials, Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun, China. Correspondence. ... 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. ...
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 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 ...
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 ...
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.
Granularity: Coarse-Grained vs. Fine-Grained - Baeldung
www.baeldung.com/cs/granularity-coarse-grained-vs-fine-grained Private View
So, we’ll compare coarse-grained and fine-grained concepts in a systematic summary. 2. Coarse Granularity. We can see coarse-grained entities as a small collection of components (or even a monolithic entity) executing high-level operations or representing complex elements. But, granularity is a dynamic concept: the scenario defines which is ...
So, we’ll compare coarse-grained and fine-grained concepts in a systematic summary. 2. Coarse Granularity. We can see coarse-grained entities as a small collection of components (or even a monolithic entity) executing high-level operations or representing complex elements. But, granularity is a dynamic concept: the scenario defines which is ...
Formation of Peripheral Coarse Grain in Thin-Walled Al–Mg ... - Springer
link.springer.com/article/10.1007/s11661-023-07144-3 Private View
However, understanding the evolution of microstructure in the sub-surface region is highly relevant, as this governs material performance under corrosion and bending deformation, which are crucial applications in mobility and transportation. The aim of this study was to correlate the effect of alloy composition and extrusion parameters to the formation of texture and peripheral coarse grain (PCG) layer. For this, five alloys of the AA6xxx class with varying content of dispersoid forming ...
However, understanding the evolution of microstructure in the sub-surface region is highly relevant, as this governs material performance under corrosion and bending deformation, which are crucial applications in mobility and transportation. The aim of this study was to correlate the effect of alloy composition and extrusion parameters to the formation of texture and peripheral coarse grain (PCG) layer. For this, five alloys of the AA6xxx class with varying content of dispersoid forming ...
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 rare event prediction Shashank Sule, Learning collective variables for quantifiably good ...
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 rare event prediction Shashank Sule, Learning collective variables for quantifiably good ...
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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 relationships were analyzed. The research results showed that coarse-grained soils with better particle ...
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 relationships were analyzed. The research results showed that coarse-grained soils with better particle ...
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 frameworks, combine the relative ease of synthesis and an impressive range of applications in various ...
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 frameworks, combine the relative ease of synthesis and an impressive range of applications in various ...
Conglomerate | Properties, Composition, Classification, Formation
geologyscience.com/rocks/sedimentary-rocks/conglomerate Private View
Texture: Clastic (coarse-grained). Grain size: > 2mm; Clasts easily visible to the naked eye, should be identifiable. Hardness: Soft to hard, dependent on clast composition and strength of cement. Colour: variable, dependent on clast and matrix composition. ... Glaciers carry a lot of coarse-grained material and many glacial deposits are conglomeratic. Tillites, the sediments deposited directly by a glacier, are typically poorly sorted, matrix-supported conglomerates. The matrix is generally ...
Texture: Clastic (coarse-grained). Grain size: > 2mm; Clasts easily visible to the naked eye, should be identifiable. Hardness: Soft to hard, dependent on clast composition and strength of cement. Colour: variable, dependent on clast and matrix composition. ... Glaciers carry a lot of coarse-grained material and many glacial deposits are conglomeratic. Tillites, the sediments deposited directly by a glacier, are typically poorly sorted, matrix-supported conglomerates. The matrix is generally ...
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 ...
GENESIS CGDYN: large-scale coarse-grained MD simulation with ... - Nature
www.nature.com/articles/s41467-024-47654-1 Private View
Residue-level coarse-grained (CG) molecular dynamics (MD) simulation is widely used to investigate slow biological processes that involve multiple proteins, nucleic acids, and their complexes.
Residue-level coarse-grained (CG) molecular dynamics (MD) simulation is widely used to investigate slow biological processes that involve multiple proteins, nucleic acids, and their complexes.
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 CeCl3 were used as precursors to coat Co nanoparticles on the surface of WC powder while introducing ...
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 CeCl3 were used as precursors to coat Co nanoparticles on the surface of WC powder while introducing ...
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 ... The actual proportions of coarse grain to fine grain were determined to be 0.8:9.2, 1.7:8.3, 4:6, 5.6:4.4 and 8.7:1.3, respectively. As the concentration of 106CoCrFeMnNi increased, the proportion of coarse grains increased, while the proportion of fine grains decreased. Figure ...
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 ... The actual proportions of coarse grain to fine grain were determined to be 0.8:9.2, 1.7:8.3, 4:6, 5.6:4.4 and 8.7:1.3, respectively. As the concentration of 106CoCrFeMnNi increased, the proportion of coarse grains increased, while the proportion of fine grains decreased. Figure ...