John Lennard-Jones
نویسندگان
چکیده
منابع مشابه
Hydrophobicity in Lennard-Jones solutions.
The analogue of the hydrophobic hydration is explored for Lennard-Jones solutions. The free energy of solvation and its temperature derivatives, both in the constant-pressure process and in the constant-volume process, are obtained numerically for a variety of the size and energy parameters for the solute-solvent Lennard-Jones potential. We identify in the parameter space a region in which the ...
متن کاملLennard-Jones Potential inside a Spherical Cavity
The Lennard-Jones potential for an atom inside a conducting spherical cavity is derived. The interest is in possible anomalous effects near the focal point of a cavity viewed as a spherical mirror. We find a smooth dependence of the potential on the distance of the atom from the surface of the cavity. 1 Plane Mirror and the C3 coefficient Let us consider first a plane mirror, assumed to lie in ...
متن کاملContinuous extremal optimization for Lennard-Jones clusters.
We explore a general-purpose heuristic algorithm for finding high-quality solutions to continuous optimization problems. The method, called continuous extremal optimization (CEO), can be considered as an extension of extremal optimization and consists of two components, one which is responsible for global searching and the other which is responsible for local searching. The CEO's performance pr...
متن کاملQuantum transitions in Lennard-Jones clusters.
The ground states of Lennard-Jones (LJ) clusters are estimated by finding the Gaussian wave packets that minimize the energy functional. A "phase diagram" for LJ_{n} as a function of size (n=31,...,45) and de Boer quantum delocalization length (Lambdain[0;0.3]) is constructed, showing the stability ranges for the two competing structural motifs, the Mackay and anti-Mackay icosahedra. An increas...
متن کاملVirial coefficients of Lennard-Jones mixtures.
We report results of calculations of the second through sixth virial coefficients for four prototype Lennard-Jones (LJ) mixtures that have been the subject of previous studies in the literature. Values are reported for temperatures ranging from T=0.6 to T=10.0, where here the temperature is given units of the LJ energy parameter of one of the components. Thermodynamic stability of the mixtures ...
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ژورنال
عنوان ژورنال: The Lancet
سال: 2019
ISSN: 0140-6736
DOI: 10.1016/s0140-6736(19)31327-3