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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 coarse-graining (CG) of MOFs is a potential solution for pressing challenges in the dynamic of computational materials science. 37 Investigation of MOFs with CG force fields was initiated a decade ago. 38 Pioneering efforts ventured into exploring HKUST-1 through the lens of CG, unveiling profound insights into structural defects, stability, and the bulk modulus. 39,40 Later in 2020, Rogge ...
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The coarse-graining (CG) of MOFs is a potential solution for pressing challenges in the dynamic of computational materials science. 37 Investigation of MOFs with CG force fields was initiated a decade ago. 38 Pioneering efforts ventured into exploring HKUST-1 through the lens of CG, unveiling profound insights into structural defects, stability, and the bulk modulus. 39,40 Later in 2020, Rogge ...
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.
Metals | Free Full-Text | Precipitation Thermodynamics in an Al ... - MDPI
www.mdpi.com/2075-4701/14/6/625 Private View
In order to gain insight into the influence of grain size on precipitation thermodynamics, bulk materials of coarse-grained (CG), ultrafine-grained (UFG) (with or without dislocations), and nanocrystalline (NC) 7075 Al alloy have been fabricated by solid solution treatment, equal-channel angular pressing (ECAP), or high-pressure torsion (HPT) processes. The precipitation behavior and the ...
In order to gain insight into the influence of grain size on precipitation thermodynamics, bulk materials of coarse-grained (CG), ultrafine-grained (UFG) (with or without dislocations), and nanocrystalline (NC) 7075 Al alloy have been fabricated by solid solution treatment, equal-channel angular pressing (ECAP), or high-pressure torsion (HPT) processes. The precipitation behavior and the ...
Effect of equal channel angular pressing on magnesium alloys − A review
www.sciencedirect.com/science/article/pii/S2214785324003304 Private View
SPD constitutes of two methodologies that are applied to generate bulk nanostructured or ultra-fine grained (≤1 μm) structure. Primary method is top-down approach in which present coarse-grained structure in the material is subjected to process in order to produce nanostructured or ultrafine grain structured material.
SPD constitutes of two methodologies that are applied to generate bulk nanostructured or ultra-fine grained (≤1 μm) structure. Primary method is top-down approach in which present coarse-grained structure in the material is subjected to process in order to produce nanostructured or ultrafine grain structured material.
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.
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 [ 19 ].
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 [ 19 ].
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 ...
The Amber Force Fields
ambermd.org/AmberModels_sirah.php Private View
Coarse-grained simulations with SIRAH. SIRAH Software and Download The South American Initiative for a Rapid and Accurate Hamiltonian (SIRAH) force field is a coarse grain model for biomolecules. SIRAH Tutorials for Amber The SIRAH coarse grain force field has been implemented in Amber. SIRAH has made a suite of tutorials specifically for Amber.
Coarse-grained simulations with SIRAH. SIRAH Software and Download The South American Initiative for a Rapid and Accurate Hamiltonian (SIRAH) force field is a coarse grain model for biomolecules. SIRAH Tutorials for Amber The SIRAH coarse grain force field has been implemented in Amber. SIRAH has made a suite of tutorials specifically for Amber.
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.
CGeNArate: a sequence-dependent coarse-grained model of DNA for ...
academic.oup.com/nar/advance-article/doi/10.1093/nar/gkae444/7685160 Private View
Materials and methods. CGeNArate is intended to simulate duplex DNA, not extremely far from the equilibrium geometry ... Coarse-grained simulation of yeast gene YCL020W containing 1317 bp, and Mitochondrial DNA. (A, B) Time evolution of the radius of gyration ...
Materials and methods. CGeNArate is intended to simulate duplex DNA, not extremely far from the equilibrium geometry ... Coarse-grained simulation of yeast gene YCL020W containing 1317 bp, and Mitochondrial DNA. (A, B) Time evolution of the radius of gyration ...
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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 ...
Effect of Equal channel angular pressing on strain deformation behavior ...
www.sciencedirect.com/science/article/pii/S2590123024004766 Private View
1. Introduction. Certain materials with 0.4–0.8 μm grain sizes that are manufactured using equal channel angular pressing are known to have superplastic behaviour at temperatures significantly lower than those of normal micrograined materials [1].Low temperature superplasticity, identified by grain sizes of 4–14 μm is primarily associated with a nearly equiaxed ultrafine-grained ...
1. Introduction. Certain materials with 0.4–0.8 μm grain sizes that are manufactured using equal channel angular pressing are known to have superplastic behaviour at temperatures significantly lower than those of normal micrograined materials [1].Low temperature superplasticity, identified by grain sizes of 4–14 μm is primarily associated with a nearly equiaxed ultrafine-grained ...
[2405.12356v1] Coarse-graining conformational dynamics with multi ...
arxiv.org/abs/2405.12356v1 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 ...
Study of scale effect of large-scale triaxial test of coarse-grained ...
ytlx.whrsm.ac.cn/EN/Y2008/V29/IS1/563 Private View
For the same size sample, the failure principal stress and internal friction angle increase with the increasing of maximum sizes of grain and the increasing trend is also significant under low confining pressure. Key words: coarse-grained material, large-scale triaxial test, scale effect, stress-strain-strength characteristics. CLC Number: TU 43.
For the same size sample, the failure principal stress and internal friction angle increase with the increasing of maximum sizes of grain and the increasing trend is also significant under low confining pressure. Key words: coarse-grained material, large-scale triaxial test, scale effect, stress-strain-strength characteristics. CLC Number: TU 43.
Backfilling in Foundation: Types and Procedures
www.theengineeringcommunity.org/backfilling-in-foundation-types-and-procedures Private View
Here are some common types of backfilling materials: Coarse-Grained Soil: Includes sand and gravel, which are excellent for drainage and compaction. Coarse-grained soil is ideal for foundations that require good drainage. Fine-Grained Soil: Comprises silt and clay. These materials are less permeable and can hold water, which might not be ...
Here are some common types of backfilling materials: Coarse-Grained Soil: Includes sand and gravel, which are excellent for drainage and compaction. Coarse-grained soil is ideal for foundations that require good drainage. Fine-Grained Soil: Comprises silt and clay. These materials are less permeable and can hold water, which might not be ...
Magnetic properties of sediments within the water-level ... - Springer
link.springer.com/article/10.1007/s11368-024-03808-8 Private View
Coarse-grained materials transported by upstream rivers are selectively deposited within the fluctuating backwater area during periods of intense floods (Liro 2016). In the case of the TGR, the discharge of drainage water coincides with the natural flooding season from June to August (Tang et al. 2021; Liu et al. 2022).
Coarse-grained materials transported by upstream rivers are selectively deposited within the fluctuating backwater area during periods of intense floods (Liro 2016). In the case of the TGR, the discharge of drainage water coincides with the natural flooding season from June to August (Tang et al. 2021; Liu et al. 2022).
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 ...
Learning Coarse-Grained Dynamics on Graph | APUS Lab
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Learning Coarse-Grained Dynamics on Graph. Published: May 15, 2024 by Daning Huang. “Heterogeneous networked dynamical systems with time-varying topologies” are universally seen in science and engineering - classical examples include power grids, molecule dynamics, and computational mechanics. For the data-driven modeling of such systems ...
Learning Coarse-Grained Dynamics on Graph. Published: May 15, 2024 by Daning Huang. “Heterogeneous networked dynamical systems with time-varying topologies” are universally seen in science and engineering - classical examples include power grids, molecule dynamics, and computational mechanics. For the data-driven modeling of such systems ...
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.
Factors That Affecting Shaking Table Gravity Separation
mineraldressing.com/blog/factors-that-affecting-sha Private View
When selecting fine-grained materials, it is appropriate to use small strokes and high strokes, and when selecting coarse-grained materials, the opposite is true. For coarse-grained materials (2.0~0.074mm), the stroke can be adjusted between 15-27mm, and the stroke rate can be adjusted between 250-280 times/min.
When selecting fine-grained materials, it is appropriate to use small strokes and high strokes, and when selecting coarse-grained materials, the opposite is true. For coarse-grained materials (2.0~0.074mm), the stroke can be adjusted between 15-27mm, and the stroke rate can be adjusted between 250-280 times/min.