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Granularity - Wikipedia
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A coarse-grained description is a model where some of this fine detail has been smoothed over or averaged out. The replacement of a fine-grained description with a lower-resolution coarse-grained model is called coarse-graining. (See for example the second law of thermodynamics ) Molecular dynamics.
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A coarse-grained description is a model where some of this fine detail has been smoothed over or averaged out. The replacement of a fine-grained description with a lower-resolution coarse-grained model is called coarse-graining. (See for example the second law of thermodynamics ) Molecular dynamics.
Approaches and Perspective of Coarse-Grained Modeling and Simulation ...
pubs.acs.org/doi/10.1021/acsomega.2c06248 Private View
To circumvent this problem, a variety of coarse-grained (CG) models have been proposed, ranging from the generic CG models for qualitative properties predictions to more realistic chemically specific CG models for quantitative properties predictions.
To circumvent this problem, a variety of coarse-grained (CG) models have been proposed, ranging from the generic CG models for qualitative properties predictions to more realistic chemically specific CG models for quantitative properties predictions.
A state-dependent bounding surface model of coarse-grained materials ...
www.sciencedirect.com/science/article/pii/S0266352X2400123X Private View
The consolidated drained (CD) test results that Meng (2020) reported for different initial GSDs of rockfill materials are presented in Fig. 2.The figure reveals a negative relationship between φ cs of the rockfill material and the p c.The main reason for this phenomenon is that as p c increases, particle breakage becomes more pronounced. On the one hand, particle breakage results in the ...
The consolidated drained (CD) test results that Meng (2020) reported for different initial GSDs of rockfill materials are presented in Fig. 2.The figure reveals a negative relationship between φ cs of the rockfill material and the p c.The main reason for this phenomenon is that as p c increases, particle breakage becomes more pronounced. On the one hand, particle breakage results in the ...
The Martini Model in Materials Science - Wiley Online Library
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Coarse-grained (CG) force fields have gained a lot of popularity in the field of molecular dynamics (MD) simulations. [ 1 - 3] By averaging out some of the atomistic degrees of freedom, they allow for a substantial alleviation of both the spatial and temporal limitations of all-atom models.
Coarse-grained (CG) force fields have gained a lot of popularity in the field of molecular dynamics (MD) simulations. [ 1 - 3] By averaging out some of the atomistic degrees of freedom, they allow for a substantial alleviation of both the spatial and temporal limitations of all-atom models.
Mesoscopic and multiscale modelling in materials - Nature
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162 Citations. 12 Altmetric. Metrics. Abstract. The concept of multiscale modelling has emerged over the last few decades to describe procedures that seek to simulate continuum-scale behaviour...
162 Citations. 12 Altmetric. Metrics. Abstract. The concept of multiscale modelling has emerged over the last few decades to describe procedures that seek to simulate continuum-scale behaviour...
Coarse-grained Dynamics Simulation in Polymer Systems: from ... - Springer
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This review summarizes the coarse-grained models and methods in the dynamic simulations for polymers and their composite systems based on graphics processing unit (GPU) algorithms, and discusses the characteristics, applications, and advantages of different simulation methods.
This review summarizes the coarse-grained models and methods in the dynamic simulations for polymers and their composite systems based on graphics processing unit (GPU) algorithms, and discusses the characteristics, applications, and advantages of different simulation methods.
Enhancing Coarse-Grained Models through Machine Learning
pubs.acs.org/doi/10.1021/acs.jcim.4c00537 Private View
Over the years, a plethora of CG methods have been developed and applied to simulate systems from simple fluids to complex nanobiomaterials. (1−8) The CG methods can be categorized chiefly into two types; (i) the first one is based on mapping all-atoms (AA) to CG beads descriptions and constructing effective potential models that describe intera...
Over the years, a plethora of CG methods have been developed and applied to simulate systems from simple fluids to complex nanobiomaterials. (1−8) The CG methods can be categorized chiefly into two types; (i) the first one is based on mapping all-atoms (AA) to CG beads descriptions and constructing effective potential models that describe intera...
BIOVIA MATERIALS STUDIO MESOCITE - Dassault Systèmes
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BIOVIA Materials Studio Mesocite is a state-of-the-art coarse-grained simulation module for the study of materials at length scales ranging from nanometers to micrometers and time scale from nanoseconds to microseconds. Such materials pervade industrial research in areas such as composites, coatings, cosmetics and controlled release.
BIOVIA Materials Studio Mesocite is a state-of-the-art coarse-grained simulation module for the study of materials at length scales ranging from nanometers to micrometers and time scale from nanoseconds to microseconds. Such materials pervade industrial research in areas such as composites, coatings, cosmetics and controlled release.
Coarse Grained Model - an overview | ScienceDirect Topics
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Coarse-grained models are aimed at building simplified representations of complex systems that allow keeping the main chemical/physical peculiarities (such as the interplay between hydrophilic and hydrophobic effects) and performing affordable and meaningful simulations, which could not be feasible with, for example, molecular dynamics because o...
Coarse-grained models are aimed at building simplified representations of complex systems that allow keeping the main chemical/physical peculiarities (such as the interplay between hydrophilic and hydrophobic effects) and performing affordable and meaningful simulations, which could not be feasible with, for example, molecular dynamics because o...
Coarse Grained Simulation and Turbulent Mixing
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In coarse grained simulation (CGS), large energy-containing structures are resolved, smaller structures are spatially filtered out, and unresolved subgrid scale ... 4 - Material Conservation of Passive Scalar Mixing in Finite Scale Navier Stokes Fluid Turbulence pp 87-104. By J. Raymond Ristorcelli;
In coarse grained simulation (CGS), large energy-containing structures are resolved, smaller structures are spatially filtered out, and unresolved subgrid scale ... 4 - Material Conservation of Passive Scalar Mixing in Finite Scale Navier Stokes Fluid Turbulence pp 87-104. By J. Raymond Ristorcelli;
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Ultrafine-Grained Materials | SpringerLink
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17.1 What Is Ultrafine-Grained Materials. Ultrafine-grained (UFG) metallic materials are at the cutting edge of modern materials science as they exhibit outstanding properties which make them very interesting for prospective structural or functional engineering applications.
17.1 What Is Ultrafine-Grained Materials. Ultrafine-grained (UFG) metallic materials are at the cutting edge of modern materials science as they exhibit outstanding properties which make them very interesting for prospective structural or functional engineering applications.
Experimental investigation and prediction model of permeability in ...
www.sciencedirect.com/science/article/pii/S2214391223001083 Private View
Volume 41, July 2023, 101035. Experimental investigation and prediction model of permeability in solidified coarse-grained soil under freeze-thaw cycles in water-rich environments. Author links open overlay panel. Ke Wang a b. , Liang Tang a b. , Shuang Tian a b. , XianZhang Ling a b. , Degou Cai c. , Min Liu a b. Show more. Add to Mendeley. Share.
Volume 41, July 2023, 101035. Experimental investigation and prediction model of permeability in solidified coarse-grained soil under freeze-thaw cycles in water-rich environments. Author links open overlay panel. Ke Wang a b. , Liang Tang a b. , Shuang Tian a b. , XianZhang Ling a b. , Degou Cai c. , Min Liu a b. Show more. Add to Mendeley. Share.
Coarse Grained Simulation and Turbulent Material Mixing
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1 Introduction. Turbulent mixing modeling and predictability rely on availability of big data generated in computational and laboratory experiments. Research challenges involve developing effective strategies for data generation, characterization, and analysis—as well as data curation, storage, mining, sharing, transfer, and visualization.
1 Introduction. Turbulent mixing modeling and predictability rely on availability of big data generated in computational and laboratory experiments. Research challenges involve developing effective strategies for data generation, characterization, and analysis—as well as data curation, storage, mining, sharing, transfer, and visualization.
WHAT’S NEW IN BIOVIA MATERIALS STUDIO 2023 - Dassault Systèmes
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Coarse-grained molecular dynamics (CGMD), where groups of atoms are represented by a single bead, are an increasingly pop-ular way to probe the structure and properties of soft matter systems from tens to hundreds of nanometers- scales that are otherwise out of reach to regular atomistic simulation.
Coarse-grained molecular dynamics (CGMD), where groups of atoms are represented by a single bead, are an increasingly pop-ular way to probe the structure and properties of soft matter systems from tens to hundreds of nanometers- scales that are otherwise out of reach to regular atomistic simulation.
PolySMart: a general coarse-grained molecular dynamics polymerization ...
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PolySMart: a general coarse-grained molecular dynamics polymerization scheme. Search articles by author. The development of simulation methods to study the structure and dynamics of a macroscopically sized piece of polymer material is important as such methods can elucidate structure–property relationships.
PolySMart: a general coarse-grained molecular dynamics polymerization scheme. Search articles by author. The development of simulation methods to study the structure and dynamics of a macroscopically sized piece of polymer material is important as such methods can elucidate structure–property relationships.
Using sediment grain size characteristics to assess ... - Nature
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The wider cumulative frequency curves for samples from the barrier areas likely reflects the higher proportion of coarse-grained material. The Straw/1.5 and PLA/1 barrier types hosted greater...
The wider cumulative frequency curves for samples from the barrier areas likely reflects the higher proportion of coarse-grained material. The Straw/1.5 and PLA/1 barrier types hosted greater...
Reactive Molecular Dynamics with Material-Specific Coarse-Grained ...
pubs.acs.org/doi/10.1021/jp107001e Private View
Reactive Molecular Dynamics with Material-Specific Coarse-Grained Potentials: Growth of Polystyrene Chains from Styrene Monomers. Karim Farah * , Hossein A. Karimi-Varzaneh. , Florian Müller-Plathe. , and. Michael C. Böhm. View Author Information. Cite this: J. Phys. Chem. B 2010, 114, 43, 13656–13666. Publication Date: October 12, 2010.
Reactive Molecular Dynamics with Material-Specific Coarse-Grained Potentials: Growth of Polystyrene Chains from Styrene Monomers. Karim Farah * , Hossein A. Karimi-Varzaneh. , Florian Müller-Plathe. , and. Michael C. Böhm. View Author Information. Cite this: J. Phys. Chem. B 2010, 114, 43, 13656–13666. Publication Date: October 12, 2010.
Constitutive Modeling of Coarse-Grained Materials Incorporating the ...
ascelibrary.org/doi/10.1061/(ASCE)GM.1943-5622.0000759 Private View
Coarse-grained materials (CGMs), including gravel, ballast, and rockfill material, exhibit a complicated stress-strain-volume change behavior, which is state dependent and influenced by considerable particle breakage even under relatively low pressure.
Coarse-grained materials (CGMs), including gravel, ballast, and rockfill material, exhibit a complicated stress-strain-volume change behavior, which is state dependent and influenced by considerable particle breakage even under relatively low pressure.
Backmapping coarse-grained macromolecules: An ... - AIP Publishing
pubs.aip.org/aip/jcp/article/153/4/041101/1056345/Backmapping-coarse-grained... Private View
Backmapping coarse-grained macromolecules: An efficient and versatile machine learning approach. Special Collection: Machine Learning Meets Chemical Physics. Wei Li ; Craig Burkhart ; Patrycja Polińska ; Vagelis Harmandaris ; Manolis Doxastakis. Author & Article Information. J. Chem. Phys. 153, 041101 (2020) https://doi.org/10.1063/5.0012320.
Backmapping coarse-grained macromolecules: An efficient and versatile machine learning approach. Special Collection: Machine Learning Meets Chemical Physics. Wei Li ; Craig Burkhart ; Patrycja Polińska ; Vagelis Harmandaris ; Manolis Doxastakis. Author & Article Information. J. Chem. Phys. 153, 041101 (2020) https://doi.org/10.1063/5.0012320.
Coarse-grained Dynamics Simulation in Polymer Systems: from ... - Springer
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Specifically, coarse-grained dynamics simulation is one of the most effective methods in many subfields of the polymer research[11—17]. Herein we summarize recent progresses mostly based on the computational simulation results from our group, together with some other representative works.
Specifically, coarse-grained dynamics simulation is one of the most effective methods in many subfields of the polymer research[11—17]. Herein we summarize recent progresses mostly based on the computational simulation results from our group, together with some other representative works.