Meghan K Lentz,Michael P Desjarlais,Joshua P Townsend
Meghan K Lentz
Platinum is a standard material for high pressure experiments, yet estimates of the liquid-vapor critical temperature and density span nearly 7000 K and 2 g/cm3. Here, we present the results of the first systematic investigation of liquid-v...
Effects of skewing collision cells on transport properties in multiparticle collision dynamics simulations [0.03%]
碰撞单元偏移对多粒子碰撞动力学模拟输运性质的影响研究
Jinny Cha,Wilfred Kwabena Darko,Jeremy C Palmer et al.
Jinny Cha et al.
Multiparticle collision dynamics (MPCD) is a mesoscale simulation technique that uses a simplified solvent to model hydrodynamic interactions. Rather than interacting through pairwise forces, MPCD solvent particles undergo momentum-exchangi...
Prefetch parallelization and optimization of Monte Carlo in the grand canonical, isothermal-isobaric, and Gibbs ensemble [0.03%]
基ensemble、等温等压和Gibbs ensemble中的蒙特卡罗预取并行化与优化
Harold W Hatch
Harold W Hatch
Parallelization of Monte Carlo (MC) is required to observe the same growth as molecular dynamics because computer processor clock speeds have plateaued while the number of cores has increased. Although prefetch parallelization can speed up ...
David S Simmons,Connie B Roth,Michael J A Hore et al.
David S Simmons et al.
Confinement alters many aspects of the structure and dynamics of polymers, macromolecules, and other related molecular systems, impacting the properties of nanocomposites (including surface attached polymers), microphase separated polymers,...
Detection of hexagonal fluid crystalline phase in polymer suspensions as suggested by de Gennes via anomalous small-angle x-ray scattering. I. Theory and results from semi-dilute concentration of 25 mM polyacrylate suspensions [0.03%]
聚合物悬浮液六角形流体晶相异常小角度X射线散射检测。I. 德热纳建议的半稀浓度25mM聚丙烯酸盐悬浊液理论及结果分析
G J Goerigk
G J Goerigk
Element specific scattering techniques known as anomalous small-angle x-ray scattering have been employed in the analysis of the thallium counterion distribution in aqueous salt-free polyacrylate solutions with the molar concentration of 25...
Cross-linking driven collapse dynamics of polyelectrolyte single-chain in good solvents [0.03%]
良好的溶剂中单条聚电解质链的交联驱动塌缩动力学
Dan Wang,Zhenzhong Yang,Jian Jiang
Dan Wang
Electrostatics-mediated intramolecular cross-linking is proven effective for large-scale synthesis of single-chain nanoparticles (SCNPs) from polyelectrolyte chains in concentrated solutions. However, the underlying mechanism of cross-linki...
Improved Debye-Callaway model for calculating the lattice thermal conductivity of anisotropic two-dimensional crystals [0.03%]
改进的德拜-卡伦模型在各向异性二维晶体晶格热导率计算中的应用
Xia Jiang,Chunlin Xu,Dong Wang
Xia Jiang
Thermal management in two-dimensional (2D) materials is pivotal, given their extensive technological utility in miniaturized devices. However, an expedient yet precise method for predicting the thermal transport properties of 2D materials r...
Defect-mediated carrier trapping and nonradiative recombination in two-dimensional sliding ferroelectrics [0.03%]
二维滑移铁电体中的缺陷诱导载流子陷阱及非辐射复合作用
Honghao Wan,Jianxin Yu,Kun Yang et al.
Honghao Wan et al.
Two-dimensional (2D) sliding ferroelectrics have garnered significant attention as potential candidates for next-generation electronic devices, including non-volatile memories and optoelectronic neuromorphic devices. However, the impact of ...
O Jonathan Fajen,Oscar Grånäs,Todd J Martínez et al.
O Jonathan Fajen et al.
We present an extension of the shadow extended Lagrangian Born-Oppenheimer molecular dynamics method to excited state molecular dynamics (ESMD) in the context of ΔSCF Kohn-Sham density functional theory, with demonstrations performed using...
Toward accurate mixed quantum classical simulations of vibrational polaritonic chemistry [0.03%]
迈向准确的振动极化子化学的混合量子经典模拟
Muhammad R Hasyim,Arkajit Mandal,David R Reichman
Muhammad R Hasyim
Interest in vibrational polaritonic chemistry, where ground-state chemical kinetics are modified via confined optical modes in a cavity, has surged in recent years. Although models have been developed to understand cavity-modified reactions...