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Coarse-grained force field for ZIF-8: A study on adsorption, diffusion, and structural properties
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 ...
Metals | Free Full-Text | Precipitation Thermodynamics in an Al–Zn–Mg Alloy with Different Grain Sizes
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 ...
Mesoscopic simulation of strength and deformation characteristics of coarse grained materials - whrsm.ac.cn
ytlx.whrsm.ac.cn/EN/Y2013/V34/I7/2077 Private View
The stress-strain characteristics of coarse grained materials in consolidated-drained triaxial tests are simulated by PFC3D model using clump particles accurately. The BPM and clump particles are both rigid particles. The shear dilatancy is too large because the particle deformation and breakage are not considered.
The stress-strain characteristics of coarse grained materials in consolidated-drained triaxial tests are simulated by PFC3D model using clump particles accurately. The BPM and clump particles are both rigid particles. The shear dilatancy is too large because the particle deformation and breakage are not considered.
One-Dimensional Compression Fractal Theory and Experimental Verification of Coarse-Grained Soil | International Journal of Geomechanics - ASCE Library
ascelibrary.org/doi/10.1061/IJGNAI.GMENG-9255 Private View
Finally, the theoretical formula of the compression coefficient was obtained, and the fractal theoretical model of one-dimensional compression deformation of coarse-grained soil was established. The compression coefficient is related to surface free energy, internal friction angle, shape factor, and initial particle size.
Finally, the theoretical formula of the compression coefficient was obtained, and the fractal theoretical model of one-dimensional compression deformation of coarse-grained soil was established. The compression coefficient is related to surface free energy, internal friction angle, shape factor, and initial particle size.
Materials | Free Full-Text | Effect of Rotary Swaging on Mechanical Behaviors of Axle Steel Rod - MDPI
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, and structural properties. - Semantic Scholar
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 ...
Finite element analysis of Cosserat continuum for progressive failure and limit bearing capacity of soil foundation - 岩土力学
ytlx.whrsm.ac.cn/EN/Y2007/V28/I11/2259 Private View
Experimental study of mechanical behavior of a coarse-grained material under various stress paths[J]. , 2010, 31(4): 1118 -1122 . [4] WEN Shi-qiang, CHEN Yu-min, DING Xuan-ming, ZUO Wei-long. Application of grouted gravel pile in soft subgrade improvement ...
Experimental study of mechanical behavior of a coarse-grained material under various stress paths[J]. , 2010, 31(4): 1118 -1122 . [4] WEN Shi-qiang, CHEN Yu-min, DING Xuan-ming, ZUO Wei-long. Application of grouted gravel pile in soft subgrade improvement ...
Mechanical Properties and Meso Mechanical Performance Evaluation of Coarse-grained Soil Fillers Based on Dynamic Triaxial CT Test - chd.edu.cn
zgglxb.chd.edu.cn/EN/Y2018/V31/I11/42 Private View
The dynamic characteristics of coarse-grained soil subgrade fillers change under long-term multiple environmental factors. At present, there is a lack of clear understanding on the long-term stability of coarse-grained soil fillers under different loading frequencies, compaction degrees, and moisture content. To study the long-term dynamic characteristics of subgrade-based coarse-grained ...
The dynamic characteristics of coarse-grained soil subgrade fillers change under long-term multiple environmental factors. At present, there is a lack of clear understanding on the long-term stability of coarse-grained soil fillers under different loading frequencies, compaction degrees, and moisture content. To study the long-term dynamic characteristics of subgrade-based coarse-grained ...
CGeNArate: a sequence-dependent coarse-grained model of DNA for accurate atomistic MD simulations of kb-long duplexes - Oxford Academic
academic.oup.com/nar/advance-article/doi/10.1093/nar/gkae444/7685160 Private View
Following Savelyev and Papoian (41), the sequential contribution ( |${E}_{seq})$| is computed considering 11-bead windows (Figure 1).This means that each bead i in the Watson strand (Figure 1) interacts with its neighboring beads (i + 1 and i −1), with its paired bead (j) in the Crick strand, as well as with 5 beads upstream and 5 beads downstream the Crick's paired bead (i.e. j + 1 to j + 5 ...
Following Savelyev and Papoian (41), the sequential contribution ( |${E}_{seq})$| is computed considering 11-bead windows (Figure 1).This means that each bead i in the Watson strand (Figure 1) interacts with its neighboring beads (i + 1 and i −1), with its paired bead (j) in the Crick strand, as well as with 5 beads upstream and 5 beads downstream the Crick's paired bead (i.e. j + 1 to j + 5 ...
[2405.12356v1] Coarse-graining conformational dynamics with multi-dimensional generalized Langevin equation: how, when, and why - arXiv.org
arxiv.org/abs/2405.12356v1 Private View
View a PDF of the paper titled Coarse-graining conformational dynamics with multi-dimensional generalized Langevin equation: how, when, and why, by Pinchen Xie and 2 other authors View PDF Abstract: A data-driven ab initio generalized Langevin equation (AIGLE) approach is developed to learn and simulate high-dimensional, heterogeneous, coarse-grained conformational dynamics.
View a PDF of the paper titled Coarse-graining conformational dynamics with multi-dimensional generalized Langevin equation: how, when, and why, by Pinchen Xie and 2 other authors View PDF Abstract: A data-driven ab initio generalized Langevin equation (AIGLE) approach is developed to learn and simulate high-dimensional, heterogeneous, coarse-grained conformational dynamics.
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Phys. Rev. Research 6, 023175 (2024) - Fluctuating entropy production on the coarse-grained level: Inference and localization of irreversibility
journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.6.023175 Private View
Stochastic thermodynamics provides the framework to analyze thermodynamic laws and quantities along individual trajectories of small but fully observable systems. If the observable level fails to capture all relevant degrees of freedom, some form of effective, coarse-grained dynamics naturally emerges for which the principles of stochastic thermodynamics generally cease to be applicable ...
Stochastic thermodynamics provides the framework to analyze thermodynamic laws and quantities along individual trajectories of small but fully observable systems. If the observable level fails to capture all relevant degrees of freedom, some form of effective, coarse-grained dynamics naturally emerges for which the principles of stochastic thermodynamics generally cease to be applicable ...
Micrometeorite collections: a review and their current status
royalsocietypublishing.org/doi/10.1098/rsta.2023.0195 Private View
Most of the unmelted micrometeorite studied in the collection are coarse-grained, suggesting the fragile and friable fine-grained micrometeorites were preferentially lost by weathering []. Antarctic glacial sediment and hot desert collections have long exposure ages of up to several million years, making them minimum estimates of accumulation times.
Most of the unmelted micrometeorite studied in the collection are coarse-grained, suggesting the fragile and friable fine-grained micrometeorites were preferentially lost by weathering []. Antarctic glacial sediment and hot desert collections have long exposure ages of up to several million years, making them minimum estimates of accumulation times.
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.
Petrographic and mechanical study of aggregates from Central Chad: a case for natural selection of hard rocks - Springer
link.springer.com/article/10.1007/s12517-024-11984-7 Private View
The Alfallé massif is made up of three lithologies: alkali feldspar coarse granite, biotite-rich fine-grained quartz monzonite and biotite-rich fine-grained gneiss. The mechanical test results obtained indicate that the materials studied have excellent to satisfactory properties, and that the Alfallé massif provides the best characteristics among six different quarrying areas in Central Chad.
The Alfallé massif is made up of three lithologies: alkali feldspar coarse granite, biotite-rich fine-grained quartz monzonite and biotite-rich fine-grained gneiss. The mechanical test results obtained indicate that the materials studied have excellent to satisfactory properties, and that the Alfallé massif provides the best characteristics among six different quarrying areas in Central Chad.
Study of scale effect of large-scale triaxial test of coarse-grained meterials - whrsm.ac.cn
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.
Materials | Free Full-Text | The Dominant Role of Recrystallization and Grain Growth Behaviors in the Simulated Welding Heat-Affected Zone ... - MDPI
www.mdpi.com/1996-1944/17/10/2218 Private View
Single-pass-welding thermal cycles with different peak temperatures (Tp) were reproduced by a Gleeble 3800 to simulate the heat-affected zone (HAZ) of a Fe-24Mn-4Cr-0.4C-0.3Cu (wt.%) high manganese austenitic steel. Then, the effect of Tp on the microstructure and mechanical properties of the HAZ were investigated. The results indicate that recrystallization and grain growth play dominant ...
Single-pass-welding thermal cycles with different peak temperatures (Tp) were reproduced by a Gleeble 3800 to simulate the heat-affected zone (HAZ) of a Fe-24Mn-4Cr-0.4C-0.3Cu (wt.%) high manganese austenitic steel. Then, the effect of Tp on the microstructure and mechanical properties of the HAZ were investigated. The results indicate that recrystallization and grain growth play dominant ...
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.
Which Effect Is Better Between Spiral Classifier & Hydrocyclone - JXSC Machinery - Mineral Processing
mineraldressing.com/blog/which-effect-is-better-between-spiral-classifier... Private View
It is especially suitable for washing, grading, impurity removal, and fine-grained and coarse-grained material washing in water, electricity, construction and other industries. It often cooperates with grinding equipment such as ball mills to form a closed loop, and plays a grading role in various mineral processing production lines.
It is especially suitable for washing, grading, impurity removal, and fine-grained and coarse-grained material washing in water, electricity, construction and other industries. It often cooperates with grinding equipment such as ball mills to form a closed loop, and plays a grading role in various mineral processing production lines.
[2405.05070] Equivalence analysis between Quasi-coarse-grained and Atomistic Simulations - arXiv.org
arxiv.org/abs/2405.05070 Private View
Equivalence analysis between Quasi-coarse-grained and Atomistic Simulations. Dong-Dong Jiang, Jian-Li Shao. In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.
Equivalence analysis between Quasi-coarse-grained and Atomistic Simulations. Dong-Dong Jiang, Jian-Li Shao. In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.
Advanced Materials - Wiley Online Library
onlinelibrary.wiley.com/journal/15214095 Private View
Advanced Materials, one of the world's most prestigious journals, is the home of choice for best-in-class materials science for more than 30 years. Tailored Nanostructure-Dominated SPP Effects for SERS In article number 2303001 by Peipei Chen, Weiguo Chu, and co-workers, the combination of surface plasmon polaritons and localized surface plasmon resonance effects is proposed and discussed for ...
Advanced Materials, one of the world's most prestigious journals, is the home of choice for best-in-class materials science for more than 30 years. Tailored Nanostructure-Dominated SPP Effects for SERS In article number 2303001 by Peipei Chen, Weiguo Chu, and co-workers, the combination of surface plasmon polaritons and localized surface plasmon resonance effects is proposed and discussed for ...