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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.
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.
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-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 ...
Ultrastrong and ductile medium-entropy alloys via ... - Science
www.science.org/doi/10.1126/sciadv.adn7553 Private View
All alloying elements are uniformly distributed, and no precipitate can be found in the HT alloy, which has an average grain size of ~90 μm (fig. S1). After cold rolling (CR), nanolamellar subgrains with high-density dislocations were produced in the elongated coarse grains and shear bands (fig. S2).
All alloying elements are uniformly distributed, and no precipitate can be found in the HT alloy, which has an average grain size of ~90 μm (fig. S1). After cold rolling (CR), nanolamellar subgrains with high-density dislocations were produced in the elongated coarse grains and shear bands (fig. S2).
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 ...
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 ...
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 ...
Coarse-grained force field for ZIF-8: A study on adsorption, diffusion ...
www.semanticscholar.org/paper/Coarse-grained-force-field-for-ZIF-8:-A-study-on... Private View
Metal-organic frameworks (MOFs) are revolutionizing a spectrum of industries, from groundbreaking gas storage solutions to transformative biological system applications. 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 ...
Metal-organic frameworks (MOFs) are revolutionizing a spectrum of industries, from groundbreaking gas storage solutions to transformative biological system applications. 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 ...
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[2405.12356] Coarse-graining conformational dynamics with multi ...
arxiv.org/abs/2405.12356 Private View
A data-driven ab initio generalized Langevin equation (AIGLE) approach is developed to learn and simulate high-dimensional, heterogeneous, coarse-grained conformational dynamics. Constrained by the fluctuation-dissipation theorem, the approach can build coarse-grained models in dynamical consistency with all-atom molecular dynamics. We also propose practical criteria for AIGLE to enforce long ...
A data-driven ab initio generalized Langevin equation (AIGLE) approach is developed to learn and simulate high-dimensional, heterogeneous, coarse-grained conformational dynamics. Constrained by the fluctuation-dissipation theorem, the approach can build coarse-grained models in dynamical consistency with all-atom molecular dynamics. We also propose practical criteria for AIGLE to enforce long ...
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 | 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 ...
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.
Materials | Free Full-Text | Effect of Rotary Swaging on Mechanical ...
www.mdpi.com/1996-1944/17/11/2525 Private View
Abdulstaar et al. found that the fatigue limit of the swaged fine-grained 1050 Al was about 125% higher than that of the original coarse-grained material . They also pointed out that the more limited ductility and hardening ability of the swaged material increased the fatigue crack growth rate . Klumpp et al. found a strengthening effect of ...
Abdulstaar et al. found that the fatigue limit of the swaged fine-grained 1050 Al was about 125% higher than that of the original coarse-grained material . They also pointed out that the more limited ductility and hardening ability of the swaged material increased the fatigue crack growth rate . Klumpp et al. found a strengthening effect of ...
Journal of Geophysical Research: Solid Earth
agupubs.onlinelibrary.wiley.com/doi/full/10.1029/2023JB028312 Private View
The magnetite particles are fine-grained, euhedral, and occur in close association with goethite. To explore potential formation mechanisms of the magnetite in iron-rich marine sediments, a combination of magnetic, mineralogical, geochemical, and genomic analyses was carried out in this study. 2 Materials and Methods 2.1 Sediment Cores
The magnetite particles are fine-grained, euhedral, and occur in close association with goethite. To explore potential formation mechanisms of the magnetite in iron-rich marine sediments, a combination of magnetic, mineralogical, geochemical, and genomic analyses was carried out in this study. 2 Materials and Methods 2.1 Sediment Cores
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 ...
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 ...
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.