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Granularity - Wikipedia
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Coarse-grained materials or systems have fewer, larger discrete components than fine-grained materials or systems. A coarse-grained description of a system regards large subcomponents. A fine-grained description regards smaller components of which the larger ones are composed.
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Coarse-grained materials or systems have fewer, larger discrete components than fine-grained materials or systems. A coarse-grained description of a system regards large subcomponents. A fine-grained description regards smaller components of which the larger ones are composed.
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.
Coarse-graining : d’une échelle à l’autre - Laboratoire PHENIX
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Nous appliquons cette stratégie aux ions dans l’eau et aux argiles, et développons des champs de forces polarisables, pour bien décrire en particulier les changements de polarisation de l’eau autour des ions aux interfaces. Financements : ANR, GNR PARIS. PHENIX : Mathieu Salanne, Virginie Marry, Stéphane Tesson, Wilfried Louisfrema.
Nous appliquons cette stratégie aux ions dans l’eau et aux argiles, et développons des champs de forces polarisables, pour bien décrire en particulier les changements de polarisation de l’eau autour des ions aux interfaces. Financements : ANR, GNR PARIS. PHENIX : Mathieu Salanne, Virginie Marry, Stéphane Tesson, Wilfried Louisfrema.
Coarse-Grained Modeling of Ion-Containing Polymers
pubs.acs.org/doi/10.1021/acs.chemrev.1c00913 Private View
Coarse-grained modeling provides an efficient approach for exploring the structural and dynamical properties of these soft materials. The unique physicochemical properties of such polymers are of broad interest.
Coarse-grained modeling provides an efficient approach for exploring the structural and dynamical properties of these soft materials. The unique physicochemical properties of such polymers are of broad interest.
Mesoscopic and multiscale modelling in materials - Nature
www.nature.com/articles/s41563-020-00913-0 Private View
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
link.springer.com/article/10.1007/s40242-022-2080-3 Private View
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.
A machine learning enabled hybrid optimization framework for ... - Nature
www.nature.com/articles/s41524-022-00914-4 Private View
10 Citations. 2 Altmetric. Metrics. An Author Correction to this article was published on 20 November 2023. This article has been updated. Abstract. This work presents a framework governing the...
10 Citations. 2 Altmetric. Metrics. An Author Correction to this article was published on 20 November 2023. This article has been updated. Abstract. This work presents a framework governing the...
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...
PolySMart: a general coarse-grained molecular dynamics polymerization ...
pubs.rsc.org/en/content/articlelanding/2023/mh/d3mh00088e Private View
PolySMart: a general coarse-grained molecular dynamics polymerization scheme - Materials Horizons (RSC Publishing) Issue 6, 2023. Previous Article. Next Article. From the journal: Materials Horizons. PolySMart: a general coarse-grained molecular dynamics polymerization scheme †.
PolySMart: a general coarse-grained molecular dynamics polymerization scheme - Materials Horizons (RSC Publishing) Issue 6, 2023. Previous Article. Next Article. From the journal: Materials Horizons. PolySMart: a general coarse-grained molecular dynamics polymerization scheme †.
The Martini Model in Materials Science - Wiley Online Library
onlinelibrary.wiley.com/doi/full/10.1002/adma.202008635 Private View
The Martini model, a coarse-grained force field initially developed with biomolecular simulations in mind, has found an increasing number of applications in the field of soft materials science. The model's underlying building block principle does not pose restrictions on its application beyond biomolecular systems.
The Martini model, a coarse-grained force field initially developed with biomolecular simulations in mind, has found an increasing number of applications in the field of soft materials science. The model's underlying building block principle does not pose restrictions on its application beyond biomolecular systems.
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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...
A state-dependent bounding surface model of coarse-grained materials ...
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A state-dependent bounding surface model of coarse-grained materials considering effect of initial grain size distribution. Author links open overlay panel. Jiarui Chen a. , Chunshun Zhang a. , Congying Li b c. , Chenhui Guan a. Show more. Add to Mendeley. Share. Cite. https://doi.org/10.1016/j.compgeo.2024.106187 Get rights and content. Abstract.
A state-dependent bounding surface model of coarse-grained materials considering effect of initial grain size distribution. Author links open overlay panel. Jiarui Chen a. , Chunshun Zhang a. , Congying Li b c. , Chenhui Guan a. Show more. Add to Mendeley. Share. Cite. https://doi.org/10.1016/j.compgeo.2024.106187 Get rights and content. Abstract.
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.
Simulations of Coarse-grained Materials - EXTENDE
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Generate realistic models of austenitic welds and coarse-grain materials, including crystalline orientations (Euler angles). Evaluate beam simulations in CIVA, and compare results to empirical beam maps. Compare the beam simulations from realistic specimen models to those from simple structural models that are included with CIVA.
Generate realistic models of austenitic welds and coarse-grain materials, including crystalline orientations (Euler angles). Evaluate beam simulations in CIVA, and compare results to empirical beam maps. Compare the beam simulations from realistic specimen models to those from simple structural models that are included with CIVA.
Crystal plasticity finite element modelling of coarse-grained
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The deformation behaviour of coarse-grained α -uranium is studied using crystal plasticity finite element simulations. The constitutive model includes 8 slip and 2 twin systems, based on dislocation densities as state variables.
The deformation behaviour of coarse-grained α -uranium is studied using crystal plasticity finite element simulations. The constitutive model includes 8 slip and 2 twin systems, based on dislocation densities as state variables.
Bringing Quantum Mechanics to Coarse-Grained Soft Materials Modeling ...
pubs.acs.org/doi/10.1021/acs.chemmater.2c03712 Private View
We motivate the origins of this new computational paradigm, denoted electronic coarse-graining (ECG), discuss its relationship to existing molecular modeling frameworks, and describe recent successes of ECG and related models for soft materials. Importantly, we highlight the classes of soft materials where ECG models can be potentially transformative.
We motivate the origins of this new computational paradigm, denoted electronic coarse-graining (ECG), discuss its relationship to existing molecular modeling frameworks, and describe recent successes of ECG and related models for soft materials. Importantly, we highlight the classes of soft materials where ECG models can be potentially transformative.
Ultrafine-Grained Materials | SpringerLink
link.springer.com/chapter/10.1007/978-3-030-80359-9_17 Private View
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.
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.
Bottom-up Coarse-Graining: Principles and Perspectives
pubs.acs.org/doi/10.1021/acs.jctc.2c00643 Private View
Below, we briefly describe these essential steps required for bottom-up CG modeling and discuss how they are related to the aforementioned challenges. 2-1. Coarse-Grained Mapping. The process of applying a CG mapping reduces the high-dimensional atomistic phase space to a low-dimensional CG phase space.
Below, we briefly describe these essential steps required for bottom-up CG modeling and discuss how they are related to the aforementioned challenges. 2-1. Coarse-Grained Mapping. The process of applying a CG mapping reduces the high-dimensional atomistic phase space to a low-dimensional CG phase space.
Experimental investigation of the particle breakage of coarse-grained ...
www.sciencedirect.com/science/article/pii/S2214391223000272 Private View
Particle breakage is commonly observed in coarse-grained materials (CGMs) when subjected to external loads. In this study, the evolution of the particle size distribution of CGMs was systematically investigated by conducting a series of impact loading tests with respect to different influencing factors: initial grading, water content, and compaction coefficient.
Particle breakage is commonly observed in coarse-grained materials (CGMs) when subjected to external loads. In this study, the evolution of the particle size distribution of CGMs was systematically investigated by conducting a series of impact loading tests with respect to different influencing factors: initial grading, water content, and compaction coefficient.