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Granularity - Wikipedia
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Precision and ambiguity. 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.; The concepts granularity, coarseness, and fineness are relative; and are used when ...
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Precision and ambiguity. 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.; The concepts granularity, coarseness, and fineness are relative; and are used when ...
Approaches and Perspective of Coarse-Grained Modeling and Simulation ...
pubs.acs.org/doi/10.1021/acsomega.2c06248 Private View
On the basis of the extent of coarse-graining, the systemic CG methods are roughly divided into three major classes: (i) low coarse-graining degrees, with one or two monomers in one bead, e.g., DBI and IBI schemes and MARTINI approach; (ii) medium coarse-graining degrees, having 10–20 monomers in one bead, e.g., blob model; and (iii) high coarse-graining degrees, having the whole chain ...
On the basis of the extent of coarse-graining, the systemic CG methods are roughly divided into three major classes: (i) low coarse-graining degrees, with one or two monomers in one bead, e.g., DBI and IBI schemes and MARTINI approach; (ii) medium coarse-graining degrees, having 10–20 monomers in one bead, e.g., blob model; and (iii) high coarse-graining degrees, having the whole chain ...
Material design using Martini: Accelerating discovery through coarse ...
research.rug.nl/en/publications/material-design-using-martini-accelerating... Private View
Computational studies can accelerate this process but to fully realize their potential, they require infrastructure in the form of software, protocols, and benchmarks of these protocols. The thesis at hand starts with an in-depth review of the current usage of the Martini coarse-grained (CG) simulation technique in the field of material science.
Computational studies can accelerate this process but to fully realize their potential, they require infrastructure in the form of software, protocols, and benchmarks of these protocols. The thesis at hand starts with an in-depth review of the current usage of the Martini coarse-grained (CG) simulation technique in the field of material science.
A state-dependent bounding surface model of coarse-grained materials ...
www.sciencedirect.com/science/article/pii/S0266352X2400123X Private View
Then, a state-dependent bounding surface model for coarse-grained materials has been proposed, highlighting the effect of initial GSD. The high accuracy of this model is evidenced by a good agreement between the modelling results and the experimental counterparts under drained and undrained conditions.
Then, a state-dependent bounding surface model for coarse-grained materials has been proposed, highlighting the effect of initial GSD. The high accuracy of this model is evidenced by a good agreement between the modelling results and the experimental counterparts under drained and undrained conditions.
A machine learning enabled hybrid optimization framework for ... - Nature
www.nature.com/articles/s41524-022-00914-4 Private View
This work presents a framework governing the development of an efficient, accurate, and transferable coarse-grained (CG) model of a polyether material. The framework combines bottom-up and top ...
This work presents a framework governing the development of an efficient, accurate, and transferable coarse-grained (CG) model of a polyether material. The framework combines bottom-up and top ...
Energy renormalization for coarse-graining polymers having ... - Science
www.science.org/doi/10.1126/sciadv.aav4683 Private View
Multiscale coarse-grained (CG) modeling of soft materials, such as polymers, is currently an art form because CG models normally have significantly altered dynamics and thermodynamic properties compared to their atomistic counterparts.
Multiscale coarse-grained (CG) modeling of soft materials, such as polymers, is currently an art form because CG models normally have significantly altered dynamics and thermodynamic properties compared to their atomistic counterparts.
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. In this review, we summarize the current development and understanding of the structure–property relationship of ion-containing ...
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. In this review, we summarize the current development and understanding of the structure–property relationship of ion-containing ...
Coarse Grained Model - an overview | ScienceDirect Topics
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Coarse-grained models. 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 ...
Coarse-grained models. 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 ...
Bottom-up Coarse-Graining: Principles and Perspectives - ACS Publications
pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00643 Private View
of MD simulation techniques, coarse-grained (CG) modeling and simulation are particularly attractive for the study of systems with hierarchical length and time scales such as biomolecular systems8−14 (including UNRES,15−18 OPEP,13,19 PRIMO,20 SIRAH,21,22 MARTINI,23−27 MS-CG,28−34 and REM35−41).
of MD simulation techniques, coarse-grained (CG) modeling and simulation are particularly attractive for the study of systems with hierarchical length and time scales such as biomolecular systems8−14 (including UNRES,15−18 OPEP,13,19 PRIMO,20 SIRAH,21,22 MARTINI,23−27 MS-CG,28−34 and REM35−41).
Coarse-grained models - Latest research and news | Nature
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Coarse-grained models are computational models that mimic the behaviour of a complex system by breaking it down into simpler sub ... Research Open Access 14 Mar 2024 npj Computational Materials.
Coarse-grained models are computational models that mimic the behaviour of a complex system by breaking it down into simpler sub ... Research Open Access 14 Mar 2024 npj Computational Materials.
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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.
Mesoscopic and multiscale modelling in materials - Nature
www.nature.com/articles/s41563-020-00913-0 Private View
Upscaling methods, which link discrete scales (electronic structure, atomistic, coarse-grained atomistic), continuum scales (material constituents and component scales) or combinations of the two ...
Upscaling methods, which link discrete scales (electronic structure, atomistic, coarse-grained atomistic), continuum scales (material constituents and component scales) or combinations of the two ...
Coarse-graining strategies for predicting properties of ... - Springer
link.springer.com/article/10.1557/s43578-021-00332-0 Private View
The ability of atomistic and coarse-grained models to discern between two polymers of very similar architecture is examined. To this end, polyether ether ketone (PEEK) and polyether ketone ketone (PEKK) are chosen. The difference in glass transition temperature and the similarity in compressive responses of the two polymers are captured by all-atom models. A coarse-graining scheme, with 6 ...
The ability of atomistic and coarse-grained models to discern between two polymers of very similar architecture is examined. To this end, polyether ether ketone (PEEK) and polyether ketone ketone (PEKK) are chosen. The difference in glass transition temperature and the similarity in compressive responses of the two polymers are captured by all-atom models. A coarse-graining scheme, with 6 ...
Ultrafine-Grained Materials | SpringerLink
link.springer.com/chapter/10.1007/978-3-030-80359-9_17 Private View
The common grain size of the metals in the industry is >10 μm and are called coarse-grained materials [ 16 ]. Fine-grained metals that are processed using industrial thermomechanical processing have a grain size of ∼1–10 μm. It is hard to achieve a metal with grain size <1 μm (called ultrafine grained) or <100 nm (called nanograined ...
The common grain size of the metals in the industry is >10 μm and are called coarse-grained materials [ 16 ]. Fine-grained metals that are processed using industrial thermomechanical processing have a grain size of ∼1–10 μm. It is hard to achieve a metal with grain size <1 μm (called ultrafine grained) or <100 nm (called nanograined ...
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.
Coarse Grained Simulation and Turbulent Material Mixing
link.springer.com/chapter/10.1007/978-3-319-41217-7_21 Private View
J.R. Ristorcelli, Material conservation of passive scalar mixing in finite scale Navier-Stokes fluid turbulence, LA-UR-15-20837, Chapter 4, in Coarse Grained Simulation and Turbulent Mixing, ed. by F.F. Grinstein (Cambridge University Press, 2016) Google Scholar
J.R. Ristorcelli, Material conservation of passive scalar mixing in finite scale Navier-Stokes fluid turbulence, LA-UR-15-20837, Chapter 4, in Coarse Grained Simulation and Turbulent Mixing, ed. by F.F. Grinstein (Cambridge University Press, 2016) Google Scholar
PolySMart: a general coarse-grained molecular dynamics polymerization ...
pubs.rsc.org/en/content/articlelanding/2023/mh/d3mh00088e Private View
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. Several methods have been reported to construct initial structures for homo- and co-polymers; however, mo
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. Several methods have been reported to construct initial structures for homo- and co-polymers; however, mo
Mechanical Modeling of Frozen Coarse-Grained Materials ... - Hindawi
www.hindawi.com/journals/amse/2021/6639428 Private View
In the cold regions of China, coarse-grained materials are frequently encountered or used as backfilling materials in infrastructure construction, such as dams, highways, railways, and mineral engineering structures. Effects of confining pressure (0.2, 0.5, and 1 MPa) and frozen temperature (−2, −5, −10, and −15°C) on the stress-strain response and elastic modulus were ...
In the cold regions of China, coarse-grained materials are frequently encountered or used as backfilling materials in infrastructure construction, such as dams, highways, railways, and mineral engineering structures. Effects of confining pressure (0.2, 0.5, and 1 MPa) and frozen temperature (−2, −5, −10, and −15°C) on the stress-strain response and elastic modulus were ...
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.
Geotechnical Characterisation of Coarse-Grained Soils Containing Weak ...
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Coarse-grained materials in engineering projects can . contain pa rticle sizes greater th an 175 mm. Approaches . for evaluating the shear strength and behaviour of coarse-
Coarse-grained materials in engineering projects can . contain pa rticle sizes greater th an 175 mm. Approaches . for evaluating the shear strength and behaviour of coarse-