Quantification of order in the Lennard-Jones system
نویسندگان
چکیده
منابع مشابه
Quantification of order in the Lennard-Jones system
We conduct a numerical investigation of structural order in the shifted-force Lennard-Jones system by calculating metrics of translational and bond-orientational order along various paths in the phase diagram covering equilibrium solid, liquid, and vapor states. A series of nonequilibrium configurations generated through isochoric quenches, isothermal compressions, and energy minimizations are ...
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Lennard-Jones-Devonshire equation of state is an old but theoretical based EOS. The concept of the nearest neighboring molecules or coordination number is proposed to be a function of temperature and volume, whereas it is a constant in the original. The dilute gas and hard sphere limits of molecules are employed to determine this function. Improvement of this modification is demonstrated by pro...
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Analyzing three approximate methods to locate liquid-solid coexistence in simple systems, an observation is made that all of them predict the same functional dependence of the temperature on density at freezing and melting of the conventional Lennard-Jones (LJ) system. The emerging equations can be written as T=Aρ(4)+Bρ(2) in normalized units. We suggest to determine the values of the coefficie...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2003
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1532344