Recently, an alternative approach to self-diffusion in atomic liquids was proposed by one of us [Vergeles, M.; Szamel, G. Chem. Phys. 1999, 110, 3009]. This approach is applicable where the concept of binary collisions breaks down and the self-diffusion coefficient is small. Predictions from this method are in quantitative agreement with molecular dynamics (MD) simulations, over a broad range o...

We apply a recently introduced method for global optimization to determine the ground state energy and configuration for model metallic clusters. The global minimum for a given N–atom cluster is found by following the damped dynamics of the N particle system on an evolving potential energy surface. In this application, the time dependent interatomic potential interpolates adiabatically between ...

Using the Gaussian 2003 software and MP2/ 6–311 ++ G** method for He: He, Ne:Ne andMP2/6-31G method for Ar: Ar, Kr: Kr and HF/STO-3G method for Xe: Xe, the optimizedinteraction energies between two like atoms of rare gases (He, Ne, Ar, Kr and Xe) as a functionof the distances between the centers of two considered atoms were evaluated and the resultswere interpreted according to the Lennard – Jo...

Using the Gaussian 2003 software and MP2 /6 – 311+ G method for the C2H4 : O2, CO:Cl2 andCO2:CO2 pairs and MP2/6-311++G** method for the CO2:H2O pair and B3lyp/6-31G methodfor the O2:O2 pair the optimized interaction energies between two considered pair molecules ofstudied gases(C2H4:O2, CO:Cl2, CO2:H2O, O2:O2 and CO2:CO2 pairs) as a function of thedistances between the centers of two considere...

Representations of braid group obtained from rational conformal field theories can be used to obtain explicit representations of Temperley-Lieb-Jones algebras. The method is described in detail for SU(2) k Wess-Zumino conformal field theories and its generalization to an arbitrary rational conformal field theory outlined. Explicit definition of an associated linear trace operation in terms of a...

Recent lattice model calculations have suggested that a full-layered crystal surface may undergo, under canonical (particle-conserving) conditions, a preroughening-driven two-dimensional phase separation into two disordered flat regions, of opposite order parameter. We have carried out extensive classical molecular dynamics (MD) simulations of the Lennard-Jones fcc(111) surface, to check whethe...

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Although the calculation of the ground-state and thermodynamic properties of solid C60 have been the subject of intense research, our understanding is still based on ad hoc models that treat phenomenologically both the Coulomb and short-range part of the interaction potential between C60 molecules. These potentials do not predict well those properties not fitted to fix the free parameters of th...

We show that if the Atiyah–Jones conjecture holds for a surface X, then it also holds for the blow-up of X at a point. Since the conjecture is known to hold for P2 and for ruled surfaces, it follows that the conjecture is true for all rational surfaces. Given a 4-manifold X, let MIk(X) denote the moduli space of rank 2 instantons on X with charge k and let Ck(X) denote the space of all gauge eq...

The glass transition is usually regarded as a kinetic phenomenon but it can be treated in a purely thermodynamic way when physical constraints, rather than lack of time, are applied to prevent a liquid from sampling its many glasses. Simulations of Lennard Jones fluids show that they can be made glassy at any density or temperature and that the glass transition is accompanied by a decrease in t...