The quasi‐Gaussian entropy theory: Free energy calculations based on the potential energy distribution function
نویسندگان
چکیده
منابع مشابه
On the thermodynamics of carbon nanotube single-file water loading: free energy, energy and entropy calculations.
Single-file water chains confined in carbon nanotubes have been extensively studied using molecular dynamics simulations. Specifically, the pore loading process of periodic (6,6) and (5,5) single-walled carbon nanotubes was thermodynamically characterized by means of free-energy calculations at every loading state and compared to bulk water employing thermodynamic cycles. Long simulations of ea...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1996
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.470744