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Coarse-grained force field for ZIF-8: A study on adsorption, diffusion ...
pubs.aip.org/aip/jcp/article/160/20/204706/3294574/Coarse-grained-force-field... Private View
The intricate architecture of these materials necessitates the use of advanced computational techniques for a comprehensive understanding of their molecular structure and prediction of their physical properties. Coarse-grained (CG) simulations shine a spotlight on the often-neglected influences of defects, pressure effects, and spatial ...
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The intricate architecture of these materials necessitates the use of advanced computational techniques for a comprehensive understanding of their molecular structure and prediction of their physical properties. Coarse-grained (CG) simulations shine a spotlight on the often-neglected influences of defects, pressure effects, and spatial ...
Strengthening mechanisms analysis and tailoring of bimodal grain ...
link.springer.com/article/10.1007/s12598-024-02799-2 Private View
In particular, materials with a bimodal grain size distribution demonstrate high strength and high ductility; ultrafine grains contribute to strength and coarse grains ensure ductility [18,19,20,21,22]. HEAs with bimodal grain size distributions have been fabricated using both traditional ingot metallurgy and powder metallurgy processes.
In particular, materials with a bimodal grain size distribution demonstrate high strength and high ductility; ultrafine grains contribute to strength and coarse grains ensure ductility [18,19,20,21,22]. HEAs with bimodal grain size distributions have been fabricated using both traditional ingot metallurgy and powder metallurgy processes.
Micro-level unloading behaviors of clay aggregates: A coarse-grained ...
www.sciencedirect.com/science/article/pii/S0032591024005655 Private View
Combining the advantages of time step, meshing, simulated time, and accuracy, coarse-grained molecular dynamics simulations (CGMD) have been extensively adopted in the fields of computational materials science and physical chemistry. Generally, CGMD simulations can coarsen several atoms or molecules into individual beads.
Combining the advantages of time step, meshing, simulated time, and accuracy, coarse-grained molecular dynamics simulations (CGMD) have been extensively adopted in the fields of computational materials science and physical chemistry. Generally, CGMD simulations can coarsen several atoms or molecules into individual beads.
Effect of equal channel angular pressing on magnesium ... - ScienceDirect
www.sciencedirect.com/science/article/pii/S2214785324003304 Private View
Ultrafine grained structured materials possess equiaxed and homogeneous microstructure or grain structure having grain size of 1 µm or less and the grains are appeared to be misoriented with high angle. Low angle grain boundaries show grain misorientation less than 15°. ... As-cast sample showed coarse grain structure and after ECAP process ...
Ultrafine grained structured materials possess equiaxed and homogeneous microstructure or grain structure having grain size of 1 µm or less and the grains are appeared to be misoriented with high angle. Low angle grain boundaries show grain misorientation less than 15°. ... As-cast sample showed coarse grain structure and after ECAP process ...
Coarse-grained models - Latest research and news | Nature
www.nature.com/subjects/coarse-grained-models Private View
Coarse-grained models are computational models that mimic the behaviour of a complex system by breaking it down into simpler sub-components. ... Revealing process and material parameter effects on ...
Coarse-grained models are computational models that mimic the behaviour of a complex system by breaking it down into simpler sub-components. ... Revealing process and material parameter effects on ...
Research Progress on Metallic Heterostructure Materials
link.springer.com/article/10.1007/s12666-024-03339-3 Private View
In recent years, nanocrystalline gradient materials have been a major research focus. Fang et al. [] found that when copper thin films with nanocrystalline grains were constrained by a coarse-grain copper substrate, the localized strain failure of the nanocrystalline film could be delayed, and the gradient nanocrystalline film exhibited a yield strength 10 times higher than the substrate.
In recent years, nanocrystalline gradient materials have been a major research focus. Fang et al. [] found that when copper thin films with nanocrystalline grains were constrained by a coarse-grain copper substrate, the localized strain failure of the nanocrystalline film could be delayed, and the gradient nanocrystalline film exhibited a yield strength 10 times higher than the substrate.
Evaluation of Essential Dynamics and Fixed-Length Coarse Graining for ...
testpubschina.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 ...
Interparticle Interactions of Dendrimer, Comb, and Linear Grafted ...
pubs.acs.org/doi/10.1021/acs.macromol.4c00235 Private View
Here, we employ coarse-grained molecular dynamics simulations to examine the effect of ligand architecture, grafting density, and NP size on the dispersion behavior of polymer-grafted NPs. Among the ligand architectures studied (linear, dendron, and comb), comb ligands with short backbones (BBs) and high side chain densities (SCDs) (i.e ...
Here, we employ coarse-grained molecular dynamics simulations to examine the effect of ligand architecture, grafting density, and NP size on the dispersion behavior of polymer-grafted NPs. Among the ligand architectures studied (linear, dendron, and comb), comb ligands with short backbones (BBs) and high side chain densities (SCDs) (i.e ...
The multi-scale polarizable pseudo-particle solvent coarse-grained ...
www.semanticscholar.org/paper/The-multi-scale-polarizable-pseudo-particle... Private View
We discuss key parameters that affect the reliability of hybrid simulations in the aqueous phase based on an efficient multi-scale coarse-grained polarizable pseudo-particle approach, denoted as pppl, to model the solvent water, whereas solutes are modeled using an all atom polarizable force field. Among those parameters, the extension of the solvent domain (SD) at the solute vicinity (domain ...
We discuss key parameters that affect the reliability of hybrid simulations in the aqueous phase based on an efficient multi-scale coarse-grained polarizable pseudo-particle approach, denoted as pppl, to model the solvent water, whereas solutes are modeled using an all atom polarizable force field. Among those parameters, the extension of the solvent domain (SD) at the solute vicinity (domain ...
One-Dimensional Compression Fractal Theory and Experimental ...
ascelibrary.org/doi/10.1061/IJGNAI.GMENG-9255 Private View
Coarse-grained soil particles are suspectible to breakage under high-stress conditions, with particle breakage being the main reason for the compression of samples. ... Xiao, Y., C. S. Desai, A. Daouadji, A. W. Stuedlein, and H. Abuel-Naga. 2020a. “Grain crushing in geoscience materials—Key issues on crushing measure, testing and modelling ...
Coarse-grained soil particles are suspectible to breakage under high-stress conditions, with particle breakage being the main reason for the compression of samples. ... Xiao, Y., C. S. Desai, A. Daouadji, A. W. Stuedlein, and H. Abuel-Naga. 2020a. “Grain crushing in geoscience materials—Key issues on crushing measure, testing and modelling ...
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DEM Investigation of the Effect of Gradation on the Strength, Dilatancy ...
ascelibrary.org/doi/abs/10.1061/JGGEFK.GTENG-12310 Private View
“A DEM study of the evolution of fabric of coarse-grained materials during oedometric and isotropic compression.” In Proc., Geo-Congress 2020, 473–481. Reston, VA: ASCE. Google Scholar. Basson, M. S., and A. Martinez. 2023. “A multi-orientation system for determining angular distributions of shear wave velocity in soil specimens.”
“A DEM study of the evolution of fabric of coarse-grained materials during oedometric and isotropic compression.” In Proc., Geo-Congress 2020, 473–481. Reston, VA: ASCE. Google Scholar. Basson, M. S., and A. Martinez. 2023. “A multi-orientation system for determining angular distributions of shear wave velocity in soil specimens.”
MATERIALS SCIENCE copyright © 2024 the Ultrastrong and ductile medium ...
www.science.org/doi/reader/10.1126/sciadv.adn7553 Private View
an average grain size of μm (fig. S1). After cold rolling (CR), ~90 nanolamellar subgrains with high-density dislocations were pro - duced in the elongated coarse grains and shear bands (fig. S2). Subsequent recrystallization annealing (RA) at 750°C produced a heterogeneous grain structure, as shown in the backscattered elec-
an average grain size of μm (fig. S1). After cold rolling (CR), ~90 nanolamellar subgrains with high-density dislocations were pro - duced in the elongated coarse grains and shear bands (fig. S2). Subsequent recrystallization annealing (RA) at 750°C produced a heterogeneous grain structure, as shown in the backscattered elec-
6 Types of Backfill Materials Used in Construction
www.engineersdaily.com/2016/04/6-types-of-backfill-materials-used-in... Private View
Backfill materials that are commonly used are described below with their engineering properties. 1. Coarse-grained soils. Coarse-grained soils include gravelly and sandy soils and range from clayey sands (SC) through the well-graded gravels of gravel-sand mixtures (GW) with little or no fines. They will exhibit slight to no plasticity.
Backfill materials that are commonly used are described below with their engineering properties. 1. Coarse-grained soils. Coarse-grained soils include gravelly and sandy soils and range from clayey sands (SC) through the well-graded gravels of gravel-sand mixtures (GW) with little or no fines. They will exhibit slight to no plasticity.
Materials | Free Full-Text | The Dominant Role of ... - MDPI
www.mdpi.com/1996-1944/17/10/2218 Private View
In addition, compared with the base material, the Charpy impact absorbed energy at −196 °C decreased by 22% in the RHAZ, but slightly increased in the CGHAZ. ... with a Tp of 700~900 °C, the transition heat-affected zone (THAZ) with a Tp of 900~1000 °C, and the coarse grain heat-affected zone (CGHAZ) with a Tp of 1000~1300 °C. The ...
In addition, compared with the base material, the Charpy impact absorbed energy at −196 °C decreased by 22% in the RHAZ, but slightly increased in the CGHAZ. ... with a Tp of 700~900 °C, the transition heat-affected zone (THAZ) with a Tp of 900~1000 °C, and the coarse grain heat-affected zone (CGHAZ) with a Tp of 1000~1300 °C. The ...
Mesoscopic simulation of strength and deformation characteristics of ...
ytlx.whrsm.ac.cn/EN/Y2013/V34/I7/2077 Private View
Abstract: Coarse grained material is the aggregation of rock particles with certain gradation, which has special physical and mechanical properties. Based on the results of consolidated-drained triaxial tests and three-dimensional particle flow code theory, the numerical model of triaxial test for coarse grained materials is obtained by programming and redevelopment of PFC3D (particle flow ...
Abstract: Coarse grained material is the aggregation of rock particles with certain gradation, which has special physical and mechanical properties. Based on the results of consolidated-drained triaxial tests and three-dimensional particle flow code theory, the numerical model of triaxial test for coarse grained materials is obtained by programming and redevelopment of PFC3D (particle flow ...
Fluctuating entropy production on the coarse-grained level: Inference ...
journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.6.023175 Private View
Figure 3. Entropy production as a fluctuating quantity on the coarse-grained level in the steady state. All data are generated using the network shown in Fig. 2.The rates used for simulations and further numerical details are provided in Appendix pp4.Blue lines and markers indicate quantities on the microscopic level, whereas the coarse-grained level is denoted with red lines and markers.
Figure 3. Entropy production as a fluctuating quantity on the coarse-grained level in the steady state. All data are generated using the network shown in Fig. 2.The rates used for simulations and further numerical details are provided in Appendix pp4.Blue lines and markers indicate quantities on the microscopic level, whereas the coarse-grained level is denoted with red lines and markers.
Fast paths: Harnessing geophysical imaging to recharge groundwater ...
sustainability-accelerator.stanford.edu/news/fast-paths-harnessing-geophysical... Private View
The application brings up a map of California. You select your area of interest. Our Fast Path App converts electrical resistivity to an image of the subsurface based on the percent of coarse-grained material that is present. And the seed grant allowed us to pay for the back-end and front-end code development.
The application brings up a map of California. You select your area of interest. Our Fast Path App converts electrical resistivity to an image of the subsurface based on the percent of coarse-grained material that is present. And the seed grant allowed us to pay for the back-end and front-end code development.
Experimental Study on the Dynamic Rebound Modulus and California ...
www.researchsquare.com/article/rs-4364816/v1 Private View
2.2.1. Test Conditions. To explore the influence of water content and salt content on the dynamic rebound modulus and CBR value of coarse-grained sodium chloride saline soils, all the samples are prepared in a unified compaction degree of 96% under the condition of different salt contents and water contents.
2.2.1. Test Conditions. To explore the influence of water content and salt content on the dynamic rebound modulus and CBR value of coarse-grained sodium chloride saline soils, all the samples are prepared in a unified compaction degree of 96% under the condition of different salt contents and water contents.
Micrometeorite collections: a review and their current status
royalsocietypublishing.org/doi/10.1098/rsta.2023.0195 Private View
2. The classification of micrometeorites. Micrometeorites are classified on the basis of the degree of thermal alteration suffered during atmospheric entry into three groups, the unmelted, partially melted and melted micrometeorites [].Unmelted micrometeorites, typically angular to subangular particles, are classified primarily into the fined-grained, coarse-grained and ultracarbonaceous ...
2. The classification of micrometeorites. Micrometeorites are classified on the basis of the degree of thermal alteration suffered during atmospheric entry into three groups, the unmelted, partially melted and melted micrometeorites [].Unmelted micrometeorites, typically angular to subangular particles, are classified primarily into the fined-grained, coarse-grained and ultracarbonaceous ...