-
čeština
- Poslední rok
- Bezpečné Vyhledávání: Zap
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 ...
PrivateView umožňuje zobrazit náhled webové stránky bez přímé návštěvy. Při používání aplikace PrivateView nejsou vaše informace s webem nikdy sdíleny.
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 ...
Diorite : Properties, Formation, Composition and Uses - Geology Science
geologyscience.com/rocks/igneous-rocks/diorite Private View
Diorite: Diorite has a coarse-grained texture with visible mineral grains. Its color range is generally light to dark gray. Granite: Granite can have a coarse to medium-grained texture and is often speckled due to the presence of quartz and feldspar. Its color varies widely, including pink, gray, black, and white. Applications:
Diorite: Diorite has a coarse-grained texture with visible mineral grains. Its color range is generally light to dark gray. Granite: Granite can have a coarse to medium-grained texture and is often speckled due to the presence of quartz and feldspar. Its color varies widely, including pink, gray, black, and white. Applications:
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 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 ...
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 ...
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 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.
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 ...
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 ...
Další >
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 ...
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 ...
Coarse-grained crystal graph neural networks for reticular materials design
arxiv.org/abs/2310.19500 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.
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 ...
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 ...
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 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 ...
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 ...
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.
Igneous Rocks - Types, Properties, and Examples
sciencenotes.org/igneous-rocks-types-properties-and-examples Private View
Phaneritic: Coarse-grained texture due to slow cooling (typical of plutonic rocks). Granite is a common example of a phaneritic igneous rock. This rock has large, visible crystals of minerals such as quartz, feldspar, and mica. Aphanitic: Fine-grained texture due to rapid cooling (typical of volcanic rocks).
Phaneritic: Coarse-grained texture due to slow cooling (typical of plutonic rocks). Granite is a common example of a phaneritic igneous rock. This rock has large, visible crystals of minerals such as quartz, feldspar, and mica. Aphanitic: Fine-grained texture due to rapid cooling (typical of volcanic rocks).
Diabase or Dolerite : Properties, Composition, Formation - Geology Science
geologyscience.com/rocks/igneous-rocks/intrusive-igneous-rocks/diabase-or-dolerite Private View
1. Texture and Grain Size: Diabase typically exhibits a medium- to coarse-grained texture, meaning that its mineral crystals are visible to the naked eye. The size of the crystals can vary depending on the rate of cooling during the rock’s formation. Slower cooling leads to larger crystals, while faster cooling results in smaller crystals.
1. Texture and Grain Size: Diabase typically exhibits a medium- to coarse-grained texture, meaning that its mineral crystals are visible to the naked eye. The size of the crystals can vary depending on the rate of cooling during the rock’s formation. Slower cooling leads to larger crystals, while faster cooling results in smaller crystals.