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Granularity - Wikipedia
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A coarse-grained description of a system regards large subcomponents. A fine-grained description regards smaller components of which the larger ones are composed. The concepts granularity, coarseness, and fineness are relative; and are used when comparing systems or descriptions of systems.
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A coarse-grained description of a system regards large subcomponents. A fine-grained description regards smaller components of which the larger ones are composed. The concepts granularity, coarseness, and fineness are relative; and are used when comparing systems or descriptions of systems.
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‐grained molecular dynamics simulation of polymers: Structures ...
wires.onlinelibrary.wiley.com/doi/10.1002/wcms.1683?af=R Private View
Coarse-grained molecular dynamics simulation of polymers: Structures and dynamics. Rui Shi, Hu-Jun Qian, Zhong-Yuan Lu. First published: 03 August 2023. https://doi.org/10.1002/wcms.1683. Edited by: Jinlong Yang, Associate Editor and Peter Schreiner, Editor-in-Chief. Read the full text. PDF. Tools. Abstract.
Coarse-grained molecular dynamics simulation of polymers: Structures and dynamics. Rui Shi, Hu-Jun Qian, Zhong-Yuan Lu. First published: 03 August 2023. https://doi.org/10.1002/wcms.1683. Edited by: Jinlong Yang, Associate Editor and Peter Schreiner, Editor-in-Chief. Read the full text. PDF. Tools. Abstract.
Mesoscopic and multiscale modelling in materials - Nature
www.nature.com/articles/s41563-020-00913-0 Private View
While providing a link between fine and coarse scales using tools of statistical mechanics may be trivial for homogeneous materials and simple properties, the undertaking becomes challenging...
While providing a link between fine and coarse scales using tools of statistical mechanics may be trivial for homogeneous materials and simple properties, the undertaking becomes challenging...
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.
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...
Uncertainty driven active learning of coarse grained free ... - Nature
www.nature.com/articles/s41524-023-01183-5 Private View
Abstract. Coarse graining techniques play an essential role in accelerating molecular simulations of systems with large length and time scales. Theoretically grounded bottom-up models are...
Abstract. Coarse graining techniques play an essential role in accelerating molecular simulations of systems with large length and time scales. Theoretically grounded bottom-up models are...
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.
A machine learning enabled hybrid optimization framework for ... - Nature
www.nature.com/articles/s41524-022-00914-4 Private View
Coarse-graining allows the combining of groups of atoms into fewer interaction sites, thus, reducing the degrees of freedom in the system. In addition, the accurate representation requires...
Coarse-graining allows the combining of groups of atoms into fewer interaction sites, thus, reducing the degrees of freedom in the system. In addition, the accurate representation requires...
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.
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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...
Rapid discovery of stable materials by coordinate-free coarse graining ...
www.science.org/doi/10.1126/sciadv.abn4117 Private View
Rapid discovery of stable materials by coordinate-free coarse graining. Rhys E. A. Goodall, Abhijith S. Parackal. , Felix A. Faber, Rickard Armiento, and Alpha A. Lee Authors Info & Affiliations. Science Advances. 27 Jul 2022. Vol 8, Issue 30. DOI: 10.1126/sciadv.abn4117. Abstract.
Rapid discovery of stable materials by coordinate-free coarse graining. Rhys E. A. Goodall, Abhijith S. Parackal. , Felix A. Faber, Rickard Armiento, and Alpha A. Lee Authors Info & Affiliations. Science Advances. 27 Jul 2022. Vol 8, Issue 30. DOI: 10.1126/sciadv.abn4117. Abstract.
Ultrasonic signal enhancement for coarse grain materials by machine ...
www.sciencedirect.com/science/article/abs/pii/S0041624X21001773 Private View
It is well-recognized that the coarse grained materials, such as austenitic stainless steel, present high attenuation and scattering of ultrasonic wave due to the presence of lots of grain boundaries inside this kind of materials [1].
It is well-recognized that the coarse grained materials, such as austenitic stainless steel, present high attenuation and scattering of ultrasonic wave due to the presence of lots of grain boundaries inside this kind of materials [1].
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 †.
A state-dependent bounding surface model of coarse-grained materials ...
www.sciencedirect.com/science/article/pii/S0266352X2400123X Private View
A state-dependent bounding surface model of coarse-grained materials considering effect of initial grain size distribution - ScienceDirect. Computers and Geotechnics. Volume 169, May 2024, 106187. Research Paper. A state-dependent bounding surface model of coarse-grained materials considering effect of initial grain size distribution.
A state-dependent bounding surface model of coarse-grained materials considering effect of initial grain size distribution - ScienceDirect. Computers and Geotechnics. Volume 169, May 2024, 106187. Research Paper. A state-dependent bounding surface model of coarse-grained materials considering effect of initial grain size distribution.
Coarse-Grained Atomistics – Mechanics and Materials Laboratory | ETH ...
mm.ethz.ch/research-overview/coarse-grained-atomistics.html Private View
While spatial coarse- graining has been addressed by many, effective temporal coarse- graining has remained the “holy- grail” of QC modeling, with most existing techniques requiring a- priori knowledge about where full atomistic and coarse- grained domains are needed, hence not being adaptive and seam ...
While spatial coarse- graining has been addressed by many, effective temporal coarse- graining has remained the “holy- grail” of QC modeling, with most existing techniques requiring a- priori knowledge about where full atomistic and coarse- grained domains are needed, hence not being adaptive and seam ...
Evaluation of Essential Dynamics and Fixed-Length Coarse Graining for ...
pubs.acs.org/doi/10.1021/acs.jpcb.3c08198 Private View
For multiscale modeling of biomolecules, reliable coarse-grained (CG) models can offer great potential to simulate larger temporal and spatial scales than traditional all-atom (AA) models. In this study, we explore the essential dynamics coarse graining (EDCG) and fixed-length coarse graining (FLCG) approaches for constructing highly coarse-grained models for multidomain proteins (MDPs), with ...
For multiscale modeling of biomolecules, reliable coarse-grained (CG) models can offer great potential to simulate larger temporal and spatial scales than traditional all-atom (AA) models. In this study, we explore the essential dynamics coarse graining (EDCG) and fixed-length coarse graining (FLCG) approaches for constructing highly coarse-grained models for multidomain proteins (MDPs), with ...
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.
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.
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.