We formulate according to the quantum mechanical uncertainty relation a new uncertainty relation ∆ ˘ A · ∆l ∼ ¯ h e where ˘ A and ∆l ≥ l B are the electromagnetic pure gauge potential, the position uncertainty and the magnetic length, respectively. Then, we show that the observed potential drops on the edge of QHE samples are varifications of this uncertainty relation, where the quantum potenti...

Lennard-Jones parameters for use in combustion modeling, as transport parameters and in pressure-dependent rate-coefficient calculations as collision rate parameters, are calculated from accurate full-dimensional intermolecular potentials. Several first-principles theoretical methods are considered. In the simplest approach, the intermolecular potential is isotropically averaged and used to det...

The Lennard-Jones potential is the most widely-used function for description of non-bonded interactions in transferable force fields condensed phase. This not because it has an optimal...

A coarse-grained lattice Metropolis Monte Carlo (CG-MMC) method is presented for simulating fluid systems described by standard molecular force fields. First, a thermodynamically consistent coarse-grained interaction potential is obtained numerically and automatically from a continuous force field such as Lennard-Jones. The coarse-grained potential then is used to drive CG-MMC simulations of va...

Phase change phenomena in clusters are often modeled by augmenting physical interaction potentials with an external constraining potential to handle evaporation processes in finite temperature simulations. These external constraining potentials exert a pressure on the cluster. The influence of this constraining pressure on phase change phenomena in 38-atom Lennard-Jones clusters is investigated...

We have performed long molecular dynamics simulations of water using four popular water models, namely simple point charge ~SPC!, extended simple point charge ~SPC/E!, and the three point ~TIP3P! and four point ~TIP4P! transferable intermolecular potentials. System sizes of 216 and 820 molecules were used to study the dependence of properties on the system size. All systems were simulated at 30...

A method is proposed to compute the interfacial free energy of a Lennard-Jones system in contact with a structured wall by molecular dynamics simulation. Both the bulk liquid and bulk face-centered-cubic crystal phase along the (111) orientation are considered. Our approach is based on a thermodynamic integration scheme where first the bulk Lennard-Jones system is reversibly transformed to a st...