arXiv - PHYS - Computational Physics最新文献_第4页

Dissipative self-assembly of patchy particles under nonequilibrium drive: a computational study 非平衡驱动下斑块颗粒的耗散自组装：计算研究

arXiv - PHYS - Computational Physics Pub Date : 2024-09-07 DOI: arxiv-2409.04748

Shubhadeep Nag, Gili Bisker

{"title":"Dissipative self-assembly of patchy particles under nonequilibrium drive: a computational study","authors":"Shubhadeep Nag, Gili Bisker","doi":"arxiv-2409.04748","DOIUrl":"https://doi.org/arxiv-2409.04748","url":null,"abstract":"Inspired by biology and implemented using nanotechnology, the self-assembly\u0000of patchy particles has emerged as a pivotal mechanism for constructing complex\u0000structures that mimic natural systems with diverse functionalities. Here, we\u0000explore the dissipative self-assembly of patchy particles under nonequilibrium\u0000conditions, with the aim of overcoming the constraints imposed by equilibrium\u0000assembly. Utilizing extensive Monte Carlo (MC) and Molecular Dynamics (MD)\u0000simulations, we provide insight into the effects of external forces that mirror\u0000natural and chemical processes on the assembly rates and the stability of the\u0000resulting assemblies comprising $8$, $10$, and $13$ patchy particles.\u0000Implemented by a favorable bond-promoting drive in MC or a pulsed square wave\u0000potential in MD, our simulations reveal the role these external drives play in\u0000accelerating assembly kinetics and enhancing structural stability, evidenced by\u0000a decrease in the time to first assembly and an increase in the duration the\u0000system remains in an assembled state. Through the analysis of an order\u0000parameter, entropy production, bond dynamics, and interparticle forces, we\u0000unravel the underlying mechanisms driving these advancements. We also validated\u0000our key findings by simulating a larger system of $100$ patchy particles. Our\u0000comprehensive results not only shed light on the impact of external stimuli on\u0000self-assembly processes but also open a promising pathway for expanding the\u0000application by leveraging patchy particles for novel nanostructures.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142204060","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Performance Portable Monte Carlo Neutron Transport in MCDC via Numba 通过 Numba 在 MCDC 中实现高性能便携式蒙特卡洛中子传输

arXiv - PHYS - Computational Physics Pub Date : 2024-09-07 DOI: arxiv-2409.04668

Joanna Piper Morgan, Ilham Variansyah, Braxton Cuneo, Todd S. Palmer, Kyle E. Niemeyer

引用次数: 0

Curvature of an Arbitrary Surface for Discrete Gravity and for $d=2$ Pure Simplicial Complexes 离散引力和 d=2$ 纯简复数的任意曲面曲率

arXiv - PHYS - Computational Physics Pub Date : 2024-09-06 DOI: arxiv-2409.04375

Ali H. Chamseddine, Ola Malaeb, Sara Najem

引用次数: 0

Comprehensive reevaluation of acetaldehyde chemistry and the underlying uncertainties 全面重新评估乙醛化学性质及其潜在的不确定性

arXiv - PHYS - Computational Physics Pub Date : 2024-09-06 DOI: arxiv-2409.04015

Xinrui Ren, Hongqing Wu, Ruoyue Tang, Yanqing Cui, Mingrui Wang, Song Cheng

{"title":"Comprehensive reevaluation of acetaldehyde chemistry and the underlying uncertainties","authors":"Xinrui Ren, Hongqing Wu, Ruoyue Tang, Yanqing Cui, Mingrui Wang, Song Cheng","doi":"arxiv-2409.04015","DOIUrl":"https://doi.org/arxiv-2409.04015","url":null,"abstract":"Understanding the combustion chemistry of acetaldehyde is crucial to\u0000developing robust and accurate combustion chemistry models for practical fuels,\u0000especially for biofuels. This study aims to reevaluate the important rate and\u0000thermodynamic parameters for acetaldehyde combustion chemistry. The rate\u0000parameters of 79 key reactions are reevaluated using more than 100,000 direct\u0000experiments and quantum chemistry computations from >900 studies, and the\u0000thermochemistry ({Delta}hf(298K), s0(298K) and cp) of 24 key species are\u0000reevaluated based on the ATCT database, the NIST Chemistry WebBook, the TMTD\u0000database, and 35 published chemistry models. The updated parameters are\u0000incorporated into a recent acetaldehyde chemistry model, which is further\u0000assessed against available fundamental experiments (123 ignition delay times\u0000and 385 species concentrations) and existing chemistry models, with clearly\u0000better performance obtained in the high-temperature regime. Sensitivity and\u0000flux analyses further highlight the insufficiencies of previous models in\u0000representing the key pathways, particularly the branching ratios of\u0000acetaldehyde- and formaldehyde-consuming pathways. Temperature-dependent and\u0000temperature-independent uncertainties are statistically evaluated for kinetic\u0000and thermochemical parameters, respectively, where the large differences\u0000between the updated and the original model parameters reveal the necessity of\u0000reassessment of kinetic and thermochemical parameters completely based on\u0000direct experiments and theoretical calculations for rate and thermodynamic\u0000parameters.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142204107","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Slip-dominated structural transitions 以滑动为主的结构转换

arXiv - PHYS - Computational Physics Pub Date : 2024-09-06 DOI: arxiv-2409.04066

Kanka Ghosh, Oguz Umut Salman, Sylvain Queyreau, Lev Truskinovsky

引用次数: 0

An interpretable formula for lattice thermal conductivity of crystals 晶体晶格热导率的可解释公式

arXiv - PHYS - Computational Physics Pub Date : 2024-09-06 DOI: arxiv-2409.04489

Xiaoying Wang, Guoyu Shu, Guimei Zhu, Jiansheng Wang, Jun Sun, Xiangdong Ding, Baowen Li, Zhibin Gao

{"title":"An interpretable formula for lattice thermal conductivity of crystals","authors":"Xiaoying Wang, Guoyu Shu, Guimei Zhu, Jiansheng Wang, Jun Sun, Xiangdong Ding, Baowen Li, Zhibin Gao","doi":"arxiv-2409.04489","DOIUrl":"https://doi.org/arxiv-2409.04489","url":null,"abstract":"Lattice thermal conductivity (kL) is a crucial physical property of crystals\u0000with applications in thermal management, such as heat dissipation, insulation,\u0000and thermoelectric energy conversion. However, accurately and rapidly\u0000determining kL poses a considerable challenge. In this study, we introduce an\u0000formula that achieves high precision (mean relative error=8.97%) and provides\u0000fast predictions, taking less than one minute, for kL across a wide range of\u0000inorganic binary and ternary materials. Our interpretable, dimensionally\u0000aligned and physical grounded formula forecasts kL values for 4,601 binary and\u00006,995 ternary materials in the Materials Project database. Notably, we predict\u0000undiscovered high kL values for AlBN2 (kL=101 W/ m/ K) and the undetectedlow kL\u0000Cs2Se (kL=0.98 W/ m/ K) at room temperature. This method for determining kL\u0000streamlines the traditionally time-consuming process associated with complex\u0000phonon physics. It provides insights into microscopic heat transport and\u0000facilitates the design and screening of materials with targeted and extreme kL\u0000values through the application of phonon engineering. Our findings offer\u0000opportunities for controlling and optimizing macroscopic transport properties\u0000of materials by engineering their bulk modulus, shear modulus, and Gruneisen\u0000parameter.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142269567","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Efficient prediction of potential energy surface and physical properties with Kolmogorov-Arnold Networks 利用 Kolmogorov-Arnold 网络高效预测势能面和物理特性

arXiv - PHYS - Computational Physics Pub Date : 2024-09-05 DOI: arxiv-2409.03430

Rui Wang, Hongyu Yu, Yang Zhong, Hongjun Xiang

{"title":"Efficient prediction of potential energy surface and physical properties with Kolmogorov-Arnold Networks","authors":"Rui Wang, Hongyu Yu, Yang Zhong, Hongjun Xiang","doi":"arxiv-2409.03430","DOIUrl":"https://doi.org/arxiv-2409.03430","url":null,"abstract":"The application of machine learning methodologies for predicting properties\u0000within materials science has garnered significant attention. Among recent\u0000advancements, Kolmogorov-Arnold Networks (KANs) have emerged as a promising\u0000alternative to traditional Multi-Layer Perceptrons (MLPs). This study evaluates\u0000the impact of substituting MLPs with KANs within three established machine\u0000learning frameworks: Allegro, Neural Equivariant Interatomic Potentials\u0000(NequIP), and the Edge-Based Tensor Prediction Graph Neural Network (ETGNN).\u0000Our results demonstrate that the integration of KANs generally yields enhanced\u0000prediction accuracies. Specifically, replacing MLPs with KANs in the output\u0000blocks leads to notable improvements in accuracy and, in certain scenarios,\u0000also results in reduced training times. Furthermore, employing KANs exclusively\u0000in the output block facilitates faster inference and improved computational\u0000efficiency relative to utilizing KANs throughout the entire model. The\u0000selection of an optimal basis function for KANs is found to be contingent upon\u0000the particular problem at hand. Our results demonstrate the strong potential of\u0000KANs in enhancing machine learning potentials and material property\u0000predictions.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142204108","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Quantum Natural Gradient with Geodesic Corrections for Small Shallow Quantum Circuits 浅层小量子电路的量子自然梯度与大地校正

arXiv - PHYS - Computational Physics Pub Date : 2024-09-05 DOI: arxiv-2409.03638

Mourad Halla

引用次数: 0

DiffGrad for Physics-Informed Neural Networks 用于物理信息神经网络的 DiffGrad

arXiv - PHYS - Computational Physics Pub Date : 2024-09-05 DOI: arxiv-2409.03239

Jamshaid Ul Rahman, Nimra

{"title":"DiffGrad for Physics-Informed Neural Networks","authors":"Jamshaid Ul Rahman, Nimra","doi":"arxiv-2409.03239","DOIUrl":"https://doi.org/arxiv-2409.03239","url":null,"abstract":"Physics-Informed Neural Networks (PINNs) are regarded as state-of-the-art\u0000tools for addressing highly nonlinear problems based on partial differential\u0000equations. Despite their broad range of applications, PINNs encounter several\u0000performance challenges, including issues related to efficiency, minimization of\u0000computational cost, and enhancement of accuracy. Burgers' equation, a\u0000fundamental equation in fluid dynamics that is extensively used in PINNs,\u0000provides flexible results with the Adam optimizer that does not account for\u0000past gradients. This paper introduces a novel strategy for solving Burgers'\u0000equation by incorporating DiffGrad with PINNs, a method that leverages the\u0000difference between current and immediately preceding gradients to enhance\u0000performance. A comprehensive computational analysis is conducted using\u0000optimizers such as Adam, Adamax, RMSprop, and DiffGrad to evaluate and compare\u0000their effectiveness. Our approach includes visualizing the solutions over space\u0000at various time intervals to demonstrate the accuracy of the network. The\u0000results show that DiffGrad not only improves the accuracy of the solution but\u0000also reduces training time compared to the other optimizers.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142204110","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Doping-Induced Enhancement of Hydrogen Evolution at MoS2 Electrodes 掺杂诱导的 MoS2电极氢气进化增强效应

arXiv - PHYS - Computational Physics Pub Date : 2024-09-04 DOI: arxiv-2409.02749

Sander Ø. Hanslin, Hannes Jónsson, Jaakko Akola

{"title":"Doping-Induced Enhancement of Hydrogen Evolution at MoS2 Electrodes","authors":"Sander Ø. Hanslin, Hannes Jónsson, Jaakko Akola","doi":"arxiv-2409.02749","DOIUrl":"https://doi.org/arxiv-2409.02749","url":null,"abstract":"Rate theory and DFT calculations of hydrogen evolution reaction (HER) on MoS2\u0000with Co, Ni and Pt impurities show the significance of dihydrogen (H2*) complex\u0000where both hydrogen atoms are interacting with the surface. Stabilization of\u0000such a complex affects the competing Volmer-Heyrovsky (direct H2 release) and\u0000Volmer-Tafel (H2* intermediate) pathways. The resulting evolution proceeds with\u0000a very small overpotential for all dopants ($eta$ = 0.1 to 0.2 V) at 25% edge\u0000substitution, significantly reduced from the already low $eta$ = 0.27 V for\u0000the undoped edge. At full edge substitution, Co-MoS2 remains highly active\u0000($eta$ = 0.18 V) while Ni- and Pt-MoS2 are deactivated ($eta$ = 0.4 to 0.5 V)\u0000due to unfavorable interaction with H2*. Instead of the single S-vacancy, the\u0000site of intrinsic activity in the basal plane was found to be the\u0000undercoordinated central Mo-atom in threefold S-vacancy configurations,\u0000enabling hydrogen evolution with $eta$ = 0.52 V via a H2* intermediate. The\u0000impurity atoms interact favorably with the intrinsic sulfur vacancies on the\u0000basal plane, stabilizing but simultaneously deactivating the triple vacancy\u0000configuration. The calculated shifts in overpotential are consistent with\u0000reported measurements, and the dependence on doping level may explain\u0000variations in experimental observations.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142204114","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0