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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. By reducing the ...
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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. By reducing the ...
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 ...
DEM Investigation of the Effect of Gradation on the Strength, Dilatancy ...
ascelibrary.org/doi/abs/10.1061/JGGEFK.GTENG-12310 Private View
Design of geosystems built on coarse-grained soils with broader gradations are typically based on methodologies developed for clean sands without explicit consideration of the effects of gradation, potentially leading to uncertainty in performance predictions. This study investigates the effect of changes in gradation on the shear strength, stress-dilatancy behavior, critical state parameters ...
Design of geosystems built on coarse-grained soils with broader gradations are typically based on methodologies developed for clean sands without explicit consideration of the effects of gradation, potentially leading to uncertainty in performance predictions. This study investigates the effect of changes in gradation on the shear strength, stress-dilatancy behavior, critical state parameters ...
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
Coarse-grained (CG) simulations shine a spotlight on the often-neglected influences of defects, pressure effects, and spatial disorders on the performance of MOFs. These simulations are not just beneficial but indispensable for high-demand applications, such as mixed matrix membranes and intricate biological system interfaces.
Coarse-grained (CG) simulations shine a spotlight on the often-neglected influences of defects, pressure effects, and spatial disorders on the performance of MOFs. These simulations are not just beneficial but indispensable for high-demand applications, such as mixed matrix membranes and intricate biological system interfaces.
Interparticle Interactions of Dendrimer, Comb, and Linear Grafted ...
pubs.acs.org/doi/10.1021/acs.macromol.4c00235 Private View
Interparticle Interactions of Dendrimer, Comb, and Linear Grafted Nanoparticles via Coarse-Grained Molecular Dynamics Simulations. Pouria Nourian. , Jimmy Lawrence. , and. Andrew J. Peters* Cite this: Macromolecules 2024, XXXX, XXX, XXX-XXX. Publication Date: May 23, 2024. https://doi.org/10.1021/acs.macromol.4c00235.
Interparticle Interactions of Dendrimer, Comb, and Linear Grafted Nanoparticles via Coarse-Grained Molecular Dynamics Simulations. Pouria Nourian. , Jimmy Lawrence. , and. Andrew J. Peters* Cite this: Macromolecules 2024, XXXX, XXX, XXX-XXX. Publication Date: May 23, 2024. https://doi.org/10.1021/acs.macromol.4c00235.
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 ...
Impact of several coarse-graining models on a pilot-scale fluidized bed ...
pubs.aip.org/aip/pof/article/36/5/053310/3289220/Impact-of-several-coarse... Private View
Recent studies highlight coarse-grained discrete element method (CGDEM) as a helpful tool for mitigating the computational cost associated with original discrete element method (DEM) simulations in large-scale industrial applications such as fluidized beds.
Recent studies highlight coarse-grained discrete element method (CGDEM) as a helpful tool for mitigating the computational cost associated with original discrete element method (DEM) simulations in large-scale industrial applications such as fluidized beds.
Dissipative particle dynamics for coarse-grained models
pubs.aip.org/.../174115/3289145/Dissipative-particle-dynamics-for-coarse-grained Private View
Dissipative particle dynamics for coarse-grained models. Special Collection: 2024 JCP Emerging Investigators Special Collection. Tine Curk. Author & Article Information. J. Chem. Phys. 160, 174115 (2024) https://doi.org/10.1063/5.0197112. Article history. Split-Screen. Views. PDF. Share. Tools.
Dissipative particle dynamics for coarse-grained models. Special Collection: 2024 JCP Emerging Investigators Special Collection. Tine Curk. Author & Article Information. J. Chem. Phys. 160, 174115 (2024) https://doi.org/10.1063/5.0197112. Article history. Split-Screen. Views. PDF. Share. Tools.
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. The extent to which the system is broken down...
Coarse-grained models are computational models that mimic the behaviour of a complex system by breaking it down into simpler sub-components. The extent to which the system is broken down...
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 (as it happens in chromatin). The method uses 1 bead per nucleotide located at the C1’ atom position of the sugar, which facilitates the Machine-Learning back-mapping to the atomistic level and allows a reasonable description of DNA shape. Hamiltonian definition. The energy ...
Materials and methods. CGeNArate is intended to simulate duplex DNA, not extremely far from the equilibrium geometry (as it happens in chromatin). The method uses 1 bead per nucleotide located at the C1’ atom position of the sugar, which facilitates the Machine-Learning back-mapping to the atomistic level and allows a reasonable description of DNA shape. Hamiltonian definition. The energy ...
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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. The compression coefficient λ in the e –log σ ′ curve is closely related to the degree of particle breakage.
Coarse-grained soil particles are suspectible to breakage under high-stress conditions, with particle breakage being the main reason for the compression of samples. The compression coefficient λ in the e –log σ ′ curve is closely related to the degree of particle breakage.
Fluctuating entropy production on the coarse-grained level: Inference ...
journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.6.023175 Private View
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 straightforwardly.
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 straightforwardly.
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). Consequently, the upper ...
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). Consequently, the upper ...
[2405.12356] Coarse-graining conformational dynamics with multi ...
arxiv.org/abs/2405.12356 Private View
[Submitted on 20 May 2024] Coarse-graining conformational dynamics with multi-dimensional generalized Langevin equation: how, when, and why. Pinchen Xie, Yunrui Qiu, Weinan E.
[Submitted on 20 May 2024] Coarse-graining conformational dynamics with multi-dimensional generalized Langevin equation: how, when, and why. Pinchen Xie, Yunrui Qiu, Weinan E.
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 ...
Overcoming plasticity reduction in a severely deformed nano-grained ...
www.tandfonline.com/doi/full/10.1080/21663831.2024.2356761 Private View
The alloy was subjected to severe plastic deformation (SPD) process by high-pressure torsion (HPT) [Citation 25] to obtain an ultra-fine-grained (UFG) or nano-grained (NG) microstructure. The conventional nanocrystalline materials tend to exhibit limited uniform elongation because of the lack of strain-hardening capability, which is related to the effects of a grain size reduction. This is ...
The alloy was subjected to severe plastic deformation (SPD) process by high-pressure torsion (HPT) [Citation 25] to obtain an ultra-fine-grained (UFG) or nano-grained (NG) microstructure. The conventional nanocrystalline materials tend to exhibit limited uniform elongation because of the lack of strain-hardening capability, which is related to the effects of a grain size reduction. This is ...
FUSU: A Multi-temporal-source Land Use Change Segmentation Dataset for ...
arxiv.org/pdf/2405.19055 Private View
FUSU: A Multi-temporal-source Land Use Change Segmentation Dataset for Fine-grained Urban Semantic Understanding Shuai Yuan1, Guancong Lin2, Lixian Zhang3, Runmin Dong4, Jinxiao Zhang4, Shuang Chen1, Juepeng Zheng2, Jie Wang5, and Haohuan Fu6 1The University of Hong Kong 2Sun Yat-Sen University, Zhuhai 3National Supercomputing Center, Shenzhen 4Tsinghua University
FUSU: A Multi-temporal-source Land Use Change Segmentation Dataset for Fine-grained Urban Semantic Understanding Shuai Yuan1, Guancong Lin2, Lixian Zhang3, Runmin Dong4, Jinxiao Zhang4, Shuang Chen1, Juepeng Zheng2, Jie Wang5, and Haohuan Fu6 1The University of Hong Kong 2Sun Yat-Sen University, Zhuhai 3National Supercomputing Center, Shenzhen 4Tsinghua University
Micrometeorite collections: a review and their current status
royalsocietypublishing.org/doi/10.1098/rsta.2023.0195 Private View
Fine-grained and coarse-grained unmelted micrometeorites amount to 32 and 31, respectively, along with 13 refractory micrometeorites. Cosmic spherules can be subdivided into 147 I-types, 152 G-types and 2930 S-types, of which the subtypes are 404 Po, 611 BO, 1571 CC and 230 V-types. Note that while CAT spherules were identified in the TAM collection, they were not in this aliquot from TAM65 ...
Fine-grained and coarse-grained unmelted micrometeorites amount to 32 and 31, respectively, along with 13 refractory micrometeorites. Cosmic spherules can be subdivided into 147 I-types, 152 G-types and 2930 S-types, of which the subtypes are 404 Po, 611 BO, 1571 CC and 230 V-types. Note that while CAT spherules were identified in the TAM collection, they were not in this aliquot from TAM65 ...
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. "How's that for maxed out?" Last modified: May ...
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. "How's that for maxed out?" Last modified: May ...
ANNaMo: Coarse-grained modeling for folding and assembly of RNA and DNA ...
pubs.aip.org/aip/jcp/article/160/20/205102/3295374/ANNaMo-Coarse-grained... Private View
ANNaMo: Coarse-grained modeling for folding and assembly of RNA and DNA systems | The Journal of Chemical Physics | AIP Publishing. Research Article | May 30 2024. ANNaMo: Coarse-grained modeling for folding and assembly of RNA and DNA systems. F. Tosti Guerra ; E. Poppleton ; P. Šulc ; L. Rovigatti. Author & Article Information.
ANNaMo: Coarse-grained modeling for folding and assembly of RNA and DNA systems | The Journal of Chemical Physics | AIP Publishing. Research Article | May 30 2024. ANNaMo: Coarse-grained modeling for folding and assembly of RNA and DNA systems. F. Tosti Guerra ; E. Poppleton ; P. Šulc ; L. Rovigatti. Author & Article Information.