Results 61 to 70 of about 1,633 (182)
Virial coefficients and vapor-liquid equilibria of the EXP6 and 2-Yukawa fluids
Condensed Matter Physics, 2011 Virial coefficients B2 through B4 and the vapor-liquid equilibria for the EXP6 and 2-Yukawa (2Y) fluids have been determined using numerical integrations and Gibbs ensemble simulations, respectively.
I. Nezbed +3 more
doaj +1 more source
Methodological Frameworks for Computational Electrocatalysis: From Theory to Practice
Small Methods, Volume 10, Issue 5, 9 March 2026.Computational modeling is widely used to investigate electrocatalytic reactions, yet accurately describing electrochemical interfaces remains challenging. This review outlines theoretical and computational strategies, based on density functional theory, to model reaction thermodynamics, solvation effects, applied bias, and kinetics.
Michele Re Fiorentin +8 more
wiley +1 more source
SECOND VIRIAL COEFFICIENTS OF NONSPHERICAL MOLECULES WITH INDIVIDUAL DAMPING OF HFDID 1 POTENTIAL [PDF]
Journal of Sciences, Islamic Republic of Iran, 1999 The second virial coefficients are given as a spherical-core contribution plus a series of nonspherical perturbation terms. A revised analysis is given of the effect of long-range nonspherical terms in the intermolecular potential on the second virial ...
doaj
Numerical Study of a Nonlocal Nonlinear Schrödinger Equation (MMT Model)
Studies in Applied Mathematics, Volume 156, Issue 3, March 2026.ABSTRACT In this paper, we study a nonlocal nonlinear Schrödinger equation (MMT model). We investigate the effect of the nonlocal operator appearing in the nonlinearity on the long‐term behavior of solutions, and we identify the conditions under which the solutions of the Cauchy problem associated with this equation are bounded globally in time in the ...
Amin Esfahani, Gulcin M. Muslu
wiley +1 more source
Condensed Matter Physics, 2002 Although the calculation of transport properties of complex-shaped particles (Smoluchowski rate constants for diffusion-limited reactions, Stokes friction coefficient, virial coefficients for conductivity, viscosity and other transport properties) is ...
M.L.Mansfield, J.F.Douglas
doaj +1 more source
Wave‐Partition‐Governed Dual‐Site Spallation in Single Crystals
Advanced Science, Volume 13, Issue 9, 13 February 2026.Crystalline anisotropy shapes shock‐wave propagation and the resulting damage evolution in single crystals. Large‐scale molecular dynamics and damage modeling uncover a dual‐spallation mechanism driven by anisotropic elasticplastic wave separation, which mitigates damage accumulation.
Youlin Zhu +6 more
wiley +1 more source
Small Structures, Volume 7, Issue 2, February 2026.A one‐step modulated hydrothermal method is adopted to synthesize nickel‐ion‐doped HKUST‐1, or Ni@HKUST‐1. The resultant MOF yields a higher surface area and a higher hydrogen uptake capacity than the pristine HKUST‐1. The higher H2 uptake capability is attributed to fine‐tuning of microstructure to increase porosity and stronger H2 adsorption through ...
Chuanzhi Ju +5 more
wiley +1 more source
Second and third virial coefficients for hydrogen
Journal of Research of the National Bureau of Standards Section A: Physics and Chemistry, 1964 Second and third virial coefficients for parahydrogen have been derived from closely spaced PVT data from 24 to 100 °K. They are in good agreement at 100 °K with published data for normal hydrogen. Analytical representations of the combined data from about 20 to 423 °K are presented which may be useful in computation of thermodynamic functions of the ...
Goodwin, R. D. +3 more
openaire +2 more sources
Frontiers in Molecular Biosciences, 2019 The effects of macromolecular crowding on the thermodynamic properties of test proteins are determined by the latter's transfer free energies from a dilute solution to a crowded solution.
Valery Nguemaha +3 more
doaj +1 more source
MODIFIED NUMERICAL TABLES FOR THE CALCULATION OF NON-SPHERICAL CONTRIBUTION TO SECOND VIRIAL COEFFICIENTS AND THE CORRELATION EQUATIONS OF STATE FOR CO,, CS, AND C6H6 [PDF]
Journal of Sciences, Islamic Republic of Iran, 1997 A revised analysis of the effect of long-range nonspherical terms in the intermolecular potential on the second virial coefficient is presented with a preferred Hartree-Fock-Dispersion functional (HFD-C) spherical core treatment of the integrations for ...
doaj