scholarly journals Erratum: “Virial coefficients and demixing in the Asakura–Oosawa model” [J. Chem. Phys. 142, 014902 (2015)]

2015 ◽  
Vol 143 (2) ◽  
pp. 029902
Author(s):  
Mariano López de Haro ◽  
Carlos F. Tejero ◽  
Andrés Santos ◽  
Santos B. Yuste ◽  
Giacomo Fiumara ◽  
...  
Keyword(s):  
Virial Coefficients ◽  
Chem Phys

scholarly journals Erratum: “Computation of virial coefficients from integral equations” [J. Chem. Phys. 142, 214110 (2015)]

2016 ◽  
Vol 144 (22) ◽  
pp. 229901
Author(s):  
Cheng Zhang ◽  
Chun-Liang Lai ◽  
B. Montgomery Pettitt
Keyword(s):  
Integral Equations ◽  
Virial Coefficients ◽  
Chem Phys

Second Virial Coefficients and Transport Properties of Hexafluoride Gases from an Improved Intermolecular Potential

1997 ◽  
Vol 52 (10) ◽  
pp. 748-756
Author(s):  
Ilioara Coroiu ◽  
D. E. Demco
Keyword(s):  
Transport Properties ◽  
Transport Coefficients ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Predictive Ability ◽  
Uranium Hexafluoride ◽  
Chem Phys ◽  
Intermolecular Potential ◽  
Second Virial Coefficients ◽  
Temperature Range

Abstract Second virial coefficients and a large number of Chapman-Cowling collision integrals were calculated for gases obeying an improved intermolecular potential proposed by Aziz et al. [J. Chem. Phys. 94, 1034 (1991)]. The results are tabulated for a large reduced temperature range, kT/ε from 0.1 to 100. The treatment was entirely classical, and no corrections for quantum effects were made. The higher approximations to the transport coefficients were also calculated and tabulated for the same temperature range. These results should be applicable to characterize the bulk properties of various spherical molecules, especially to predict gaseous transport properties. Evaluation of the potential parameters for uranium hexafluoride, together with fitting to second virial coefficient, viscosity, thermal conductivity and self-diffusion data are also presented. This potential appears to have the best overall predictive ability for gaseous hexafluoride data.

scholarly journals Correction: Equations of the state of hard sphere fluids based on recent accurate virial coefficients B5–B12

2020 ◽  
Vol 22 (43) ◽  
pp. 25408-25408
Author(s):  
Jianxiang Tian ◽  
Hua Jiang ◽  
A. Mulero
Keyword(s):  
Hard Sphere ◽  
Virial Coefficients ◽  
Chem Phys ◽  
The State ◽  
Correction Equations ◽  
Phys Chem Chem Phys

Correction for ‘Equations of the state of hard sphere fluids based on recent accurate virial coefficients B5–B12’ by Jianxiang Tian et al., Phys. Chem. Chem. Phys., 2019, 21, 13070–13077. DOI: 10.1039/C9CP02116G

Equation of state for the hard tetrahedron fluid at stable state

2019 ◽  
Vol 33 (14) ◽  
pp. 1950136
Author(s):  
Jianxiang Tian ◽  
Hua Jiang
Keyword(s):  
Equation Of State ◽  
Virial Coefficient ◽  
Factor Versus ◽  
Stable State ◽  
Virial Coefficients ◽  
Compressibility Factor ◽  
Packing Fraction ◽  
Chem Phys ◽  
Simulation Data ◽  
New Equation

Based on the previous works [J. X. Tian, Y. X. Gui and A. Mulero, J. Phys. Chem. B 114, 13399 (2010); Phys. Chem. Chem. Phys. 12, 13597 (2010)], we constructed a new equation of state for the hard tetrahedron (HTH) fluid at stable state by using the recently published Monte Carlo simulation data [J. Kolafa and S. Labík, Mol. Phys. 113, 1119 (2015)]. It can reproduce the correct virial coefficients upto nine, which is the known highest order of virial coefficient for HTH fluid. It also describes the simulation data of the compressibility factor versus the packing fraction at stable state with high accuracy.

Computational Investigation of the Asymmetry in Photosynthetic Reaction Center Models from First Principles

2020 ◽  
Author(s):  
Denis Artiukhin ◽  
Patrick Eschenbach ◽  
Johannes Neugebauer
Keyword(s):  
Spin Density ◽  
Reaction Center ◽  
Density Functional ◽  
Photosynthetic Reaction Center ◽  
Chem Phys ◽  
Molecular Structures ◽  
Error Characteristic ◽  
Molecular Systems ◽  
Density Distributions ◽  
The Asymmetry

We present a computational analysis of the asymmetry in reaction center models of photosystem I, photosystem II, and bacteria from <i>Synechococcus elongatus</i>, <i>Thermococcus vulcanus</i>, and <i>Rhodobacter sphaeroides</i>, respectively. The recently developed FDE-diab methodology [J. Chem. Phys., 148 (2018), 214104] allowed us to effectively avoid the spin-density overdelocalization error characteristic for standard Kohn–Sham Density Functional Theory and to reliably calculate spin-density distributions and electronic couplings for a number of molecular systems ranging from dimeric models in vacuum to large protein including up to about 2000 atoms. The calculated spin densities showed a good agreement with available experimental results and were used to validate reaction center models reported in the literature. We demonstrated that the applied theoretical approach is very sensitive to changes in molecular structures and relative orientation of molecules. This makes FDE-diab a valuable tool for electronic structure calculations of large photosynthetic models effectively complementing the existing experimental techniques.

`Diet GMKTN55' Offers Accelerated Benchmarking Through a Representative Subset Approach

2018 ◽  
Author(s):  
Tim Gould
Keyword(s):  
Density Functional ◽  
Chem Phys ◽  
Comprehensive Analysis ◽  
Genetic Approach ◽  
Representative Subset ◽  
Phys Chem Chem Phys

The GMTKN55 benchmarking protocol introduced by [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19, 32184] allows comprehensive analysis and ranking of density functional approximations with diverse chemical behaviours. But this comprehensiveness comes at a cost: GMTKN55's 1500 benchmarking values require energies for around 2500 systems to be calculated, making it a costly exercise. This manuscript introduces three subsets of GMTKN55, consisting of 30, 100 and 150 systems, as `diet' substitutes for the full database. The subsets are chosen via a stochastic genetic approach, and consequently can reproduce key results of the full GMTKN55 database, including ranking of approximations.

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