Quark clustering could occur in cold quark matter because of the strong coupling between quarks at realistic baryon densities of compact stars. Although one may still not be able to calculate this conjectured matter from first principles, the inter-cluster interaction might be analogized to the interaction between inert molecules. Cold quark matter would then crystallize in a solid state if the...

The path integral Monte Carlo calculated radial distributions of para-hydrogen clusters (p-H2)N consisting of N = 4−40 molecules interacting via a Lennard-Jones potential at T = 1.5 K show evidence for additional peaks compared to radial distributions calculated by diffusion Monte Carlo (T = 0 K) and path integral Monte Carlo at T ≤ 0.5 K. The difference in structures is attributed to quantum d...

by considering the fact that the surface tension of a real fluid arises from a combination of both repulsive and attractive forces between molecules, a new expression for the interfacial tension has been derived from scaled particle theory (spt)  based on the work of cavity formation and the interaction energy between molecules. at the critical temperature, the interfacial tension between coexi...

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...

The melting transition of bulk and confined Stockmayer fluids (μ = 1) is analyzed using molecular dynamic simulations. The solid−liquid coexistence temperature is evaluated using a modified three-stage pseudosupercritical transformation path. The bulk melting temperature calculated using the aforementioned method agrees well with the literature value. Melting temperatures of the Stockmayer flui...

Dielectric microcavities based on cylindrical and deformed cylindrical shapes have been employed as resonators for microlasers. Such systems support spiral resonances with finite momentum along the cylinder axis. For such modes the boundary conditions do not separate and simple TM and TE polarization states do not exist. We formulate a theory for the dispersion relations and polarization proper...

Isomorphs are lines in the density-temperature plane of certain "strongly correlating" or "Roskilde simple" liquids where two-point structure and dynamics have been shown to be close to identical up to a scale transformation. Here we consider such a liquid, a Lennard-Jones glass former, and investigate the behavior along isomorphs of higher-order structural and dynamical correlations. We then c...

A combined DFT quantum mechanical and AMBER molecular mechanical potential (QM/MM) is presented for use in molecular modeling and molecular simulations of large biological systems. In our approach we evaluate Lennard-Jones parameters describing the interaction between the quantum mechanical (QM) part of a system, which is described at the B3LYP/6-31+G* level of theory, and the molecular mechani...