The role of the potential energy landscape in determining the relaxation dynamics of model clusters is studied using a master equation. Two types of energy landscape are examined: a single funnel, as exemplified by 13-atom Morse clusters, and the double funnel landscape of the 38-atom Lennard-Jones cluster. Interwell rate constants are calculated using Rice-Ramsperger-Kassel-Marcus theory withi...

An analytical equation of state is applied to calculate the thermodynamic properties for argon. Theequation of state is that of Song and Mason. It is based on a statistical-mechanical perturbation theory ofhard convex bodies and can be written as fifth-order polynomial in the density. There exist three temperaturedependentparameters: the second virial coefficient, an effective molecular volume,...

HF level of ab initio calculations with basis-set 6-31G including full counterpoise correction hasbeen applied to compute the AspHis potential with the Ser and HisSer potential with the Asp inAspHisSer trimer. The potential energy surface has a minimum of -16.765 kcal/mol in R1=1.912nm and R2=2.719 nm. The optimum computed curves for two interactions were fitted withintermolecular pair potentia...

Recently, the supercooled Wahnstrom binary Lennard-Jones mixture was partially crystallized into MgZn(2) phase crystals in lengthy molecular dynamics simulations. We present molecular dynamics simulations of a modified Kob-Andersen binary Lennard-Jones mixture that also crystallizes in lengthy simulations here, however, by forming pure fcc crystals of the majority component. The two findings mo...

This paper investigates a non-commutative first-order sequent calculus NCLK. For that, this paper extends a non-commutative positive fragment to a full first-order sequent calculus LK− having antecedent-grouping and no right exchange rule. This paper shows (1) NCLK is equivalent to LJ, (2) NCLK with the exchange rule is equivalent to LK, (3) LK− is equivalent to LJ, and (4) translations between...

As r e s e a r c h i n n a t u r a l l a n g u a g e p r o c e s s i n g spawns c o m m e r c i a l p r o d u c t s , a s i t now b e g i n s Co, o u r r e s e a r c h communi ty a c q u i r e s new e t h i c a l and p r a c t i c a l r e s p o n s i b i l i t i e s . All software packages have limitations, and research progress consists in d e v i s i n g t e c h n i q u e s t h a t l e a d t ...

Liquid–liquid interfaces and nucleation in partially miscible Lennard–Jones ~LJ! mixtures are considered using density functional theory. We present phase diagrams, interfacial liquid–vapor and liquid–liquid profiles, and gas–liquid as well as liquid–liquid surface tensions for two types of mixtures having different mixing rules for the LJ energy parameter. A simple local density approximation ...

The heterogeneous nucleation of liquid droplet on a solid surface was simulated with the molecular dynamics method. Argon vapor was represented by 5760 Lennard-Jones molecules and the solid surface was represented by one layer of 1020 harmonic molecules with the constant temperature heat bath model using the phantom molecules. The potential parameter between solid molecule and vapor molecule wa...