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Granularity - Wikipedia
en.wikipedia.org/wiki/Granularity Private View
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
Therefore, these already developed CG models can be grouped into two main categories, namely: (a) generic coarse-grained models to determine properties qualitatively and (b) systematic or chemically specific coarse-grained models that predict properties of the specific system quantitatively. Chemically specific approaches are further categorized into two major approaches, namely, structure ...
Therefore, these already developed CG models can be grouped into two main categories, namely: (a) generic coarse-grained models to determine properties qualitatively and (b) systematic or chemically specific coarse-grained models that predict properties of the specific system quantitatively. Chemically specific approaches are further categorized into two major approaches, namely, structure ...
Ultrasonic signal enhancement for coarse grain materials by machine ...
www.sciencedirect.com/science/article/pii/S0041624X21001773 Private View
When a coarse-grained material is detected by ultrasonic testing (UT), flaw echoes will probably be submerged in noise background resulting from grain scattering of ultrasonic, that is, grain noise. Since the amplitude of scattering noise can be comparable to the defect echoes, it makes defect detection for such materials difficult by evaluating ultrasonic time domain amplitude. An agreed ...
When a coarse-grained material is detected by ultrasonic testing (UT), flaw echoes will probably be submerged in noise background resulting from grain scattering of ultrasonic, that is, grain noise. Since the amplitude of scattering noise can be comparable to the defect echoes, it makes defect detection for such materials difficult by evaluating ultrasonic time domain amplitude. An agreed ...
Coarse-grained Dynamics Simulation in Polymer Systems: from ... - Springer
link.springer.com/article/10.1007/s40242-022-2080-3 Private View
Among them, coarse-grained dynamics simulations provide a powerful tool for studying the self-assembly structure and dynamic behavior of polymers, such as glass transition and entanglement dynamics. 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 ...
Among them, coarse-grained dynamics simulations provide a powerful tool for studying the self-assembly structure and dynamic behavior of polymers, such as glass transition and entanglement dynamics. 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 ...
The Martini Model in Materials Science - Wiley Online Library
onlinelibrary.wiley.com/doi/full/10.1002/adma.202008635 Private View
1 Introduction. 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.The Martini model [4-6] is an example of a popular CG force field that has been incorporated ...
1 Introduction. 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.The Martini model [4-6] is an example of a popular CG force field that has been incorporated ...
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 ...
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 ...
Coarse Grained Simulation and Turbulent Material Mixing
link.springer.com/chapter/10.1007/978-3-319-41217-7_21 Private View
Simulation modeling and predictability issues are revisited for under-resolved material mixing driven by under-resolved velocity fields, and then also in conjunction with under-resolved initial conditions. Implications for turbulent mixing big data generation, reduction, and organization are discussed in this context.
Simulation modeling and predictability issues are revisited for under-resolved material mixing driven by under-resolved velocity fields, and then also in conjunction with under-resolved initial conditions. Implications for turbulent mixing big data generation, reduction, and organization are discussed in this context.
Introduction: Coarse-Graining in Molecular Modeling and Simulation ...
pubs.acs.org/doi/10.1021/ct600124a Private View
The impetus for coarse-grained molecular modeling and simulation primarily derives from the need to bridge the atomistic and mesoscopic scales. Typically speaking, there are 2−3 orders-of-magnitude in length and time separating these scales. At the mesoscopic scale, one sees the emergence of critically important phenomena (for example, complex self-assembly in biomolecular or materials ...
The impetus for coarse-grained molecular modeling and simulation primarily derives from the need to bridge the atomistic and mesoscopic scales. Typically speaking, there are 2−3 orders-of-magnitude in length and time separating these scales. At the mesoscopic scale, one sees the emergence of critically important phenomena (for example, complex self-assembly in biomolecular or materials ...
Coarse-grained Dynamics Simulation in Polymer Systems: from ... - Springer
link.springer.com/content/pdf/10.1007/s40242-022-2080-3.pdf?pdf=inline link Private View
different coarse-grained levels correspond to different simulation accuracies. In general, the construction of the coarse-grained model involves two aspects: 1) selecting the mapping scheme from atomic-scale molecular model to coarse-grained model; 2) establishing the coarse-grained force field(i.e., the potential energy functions describing the
different coarse-grained levels correspond to different simulation accuracies. In general, the construction of the coarse-grained model involves two aspects: 1) selecting the mapping scheme from atomic-scale molecular model to coarse-grained model; 2) establishing the coarse-grained force field(i.e., the potential energy functions describing the
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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
Coarse Grained Model - an overview | ScienceDirect Topics
www.sciencedirect.com/topics/materials-science/coarse-grained-model Private View
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 ...
Enhancing Coarse-Grained Models through Machine Learning
pubs.acs.org/doi/10.1021/acs.jcim.4c00537 Private View
The scheme, called the Deep Coarse-Grained Potential (abbreviated DeePCG), exploits a carefully crafted neural network to construct a many-body coarse-grained potential. The network is trained with full atomistic data in a way that preserves the natural symmetries of the system. The resulting model is very accurate and can be used to sample the configurations of the coarse-grained variables in ...
The scheme, called the Deep Coarse-Grained Potential (abbreviated DeePCG), exploits a carefully crafted neural network to construct a many-body coarse-grained potential. The network is trained with full atomistic data in a way that preserves the natural symmetries of the system. The resulting model is very accurate and can be used to sample the configurations of the coarse-grained variables in ...
Martini 3: a general purpose force field for coarse-grained molecular ...
www.nature.com/articles/s41592-021-01098-3 Private View
Martini 3.0 is an updated and reparametrized force field for coarse-grained molecular dynamics simulations with new bead types and an expanded ability to model molecular packing and interactions.
Martini 3.0 is an updated and reparametrized force field for coarse-grained molecular dynamics simulations with new bead types and an expanded ability to model molecular packing and interactions.
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 ...
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 ...
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. A generalized plasticity model with a multiaxial formulation is developed for CGMs based on the critical state concept. The effect of particle ...
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. A generalized plasticity model with a multiaxial formulation is developed for CGMs based on the critical state concept. The effect of particle ...
Reactive Molecular Dynamics with Material-Specific Coarse-Grained ...
pubs.acs.org/doi/10.1021/jp107001e Private View
We have developed a reactive molecular dynamics (RMD) scheme to simulate irreversible polymerization of realistic polymer systems in a coarse-grained resolution. We have studied the chain propagation of styrene to polystyrene. For monodisperse polystyrene samples, we reproduce the results of equilibrium MD simulations: density, end-to-end distance, radius of gyration, and different geometrical ...
We have developed a reactive molecular dynamics (RMD) scheme to simulate irreversible polymerization of realistic polymer systems in a coarse-grained resolution. We have studied the chain propagation of styrene to polystyrene. For monodisperse polystyrene samples, we reproduce the results of equilibrium MD simulations: density, end-to-end distance, radius of gyration, and different geometrical ...
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 ...
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 ...
Characteristics and parameters of bank collapse in coarse-grained ...
www.sciencedirect.com/science/article/pii/S0169555X19300522 Private View
The main material is coarse-grained material, i.e. the mass content exceeds 50% for the particles whose size is greater than 0.075 mm. We conducted screening tests by selecting a particle size less than 200 mm. The partition maps of typical soils are shown in Fig. 2. The collapse of these reservoirs banks has ended and the average water storage ...
The main material is coarse-grained material, i.e. the mass content exceeds 50% for the particles whose size is greater than 0.075 mm. We conducted screening tests by selecting a particle size less than 200 mm. The partition maps of typical soils are shown in Fig. 2. The collapse of these reservoirs banks has ended and the average water storage ...