Zobrazeno 1 - 10
of 191
pro vyhledávání: '"David A. Kofke"'
Publikováno v:
Scientific Reports, Vol 8, Iss 1, Pp 1-9 (2018)
Abstract New molecular modeling data show that the entropy of bcc iron exhibits no system-size anomalies, implying that it should be feasible to compute accurate free energies of this system using first-principles methods without requiring a prohibit
Externí odkaz:
https://doaj.org/article/63c85afe43ed467395a6e8747784af57
Publikováno v:
International Journal of Molecular Sciences, Vol 10, Iss 6, Pp 2798-2808 (2009)
Volumetric strain can be divided into two parts: strain due to bond distance change and strain due to vacancy sources and sinks. In this paper, efforts are focused on studying the atomic lattice strain due to a vacancy in an FCC metal lattice with mo
Externí odkaz:
https://doaj.org/article/a982523651bb41778e4f6a84f36d3c17
Autor:
David A. Kofke
Publikováno v:
The Journal of Physical Chemistry B. 127:3690-3700
Publikováno v:
Physical Review B. 106
Publikováno v:
Journal of Chemical & Engineering Data. 66:3258-3281
Autor:
Andrew J. Schultz, David A. Kofke
Publikováno v:
Molecular Simulation. 47:379-389
We examine several methods for detecting or quantifying bias in free energy calculations performed using Bennett's acceptance ratio (BAR) method for combining data from molecular simulations of two...
Publikováno v:
The Journal of Chemical Physics. 157:224801
We describe an extension of the ZENO program for polymer and nanoparticle characterization that allows for precise calculation of the virial coefficients, with uncertainty estimates, of polymeric structures described by arbitrary rigid configurations
Publikováno v:
The journal of physical chemistry. B. 125(26)
We present a method for computing osmotic virial coefficients in explicit solvent via simulation in a restricted Gibbs ensemble. Two equivalent phases are simulated at once, each in a separate box at constant volume and temperature and each in equili
Autor:
J. Ilja Siepmann, Ramesh Gardas, David A. Kofke, Carlos Nieto de Castro, Eugene Paulechka, Ronny Pini, Gabriele Sadowski, Cara E. Schwarz
Publikováno v:
Journal of Chemical & Engineering Data. 67:1-2
Publikováno v:
Molecular Physics. 117:3734-3753
We consider application to the hard sphere (HS) model of the mapped-averaging framework for generating alternative ensemble averages for thermodynamic properties. Specifically, we develop a...