Critical Behavior of the Widom-Rowlinson Lattice Model

We report extensive Monte Carlo simulations of the Widom-Rowlinson lattice model in two and three dimensions. Our results yield precise values for the critical activities and densities, and clearly place the critical behavior in the Ising universality class.Comment: 6 pages, LaTeX, 5 figures available upon reques

Phase Diagram of the Lattice Restricted Primitive Model

We present a comprehensive study of the lattice restricted primitive model, i.e., a lattice gas consisting of an equal number of positively and negatively charged particles interacting via on-site exclusion and a 1/r potential. On the cubic lattice, Monte Carlo simulations show a line of Neel points separating a disordered, high-temperature phase from a phase with global antiferromagnetic order. At low temperatures the (high-density) ordered phase coexists with the (low-density) disordered phase. The Neel line meets the coexistence curve at a tricritical point, T_t \simeq 0.14, rho_t \simeq 0.4. A simple mean-field analysis is in qualitative agreement with simulations.Comment: Contribution to the AIP Conference on Treatment of Electrostatic Interactions in Computer Simulations of Condensed Media 25 pages, 16 figure

First-Passage Time Distribution and Non-Markovian Diffusion Dynamics of Protein Folding

We study the kinetics of protein folding via statistical energy landscape theory. We concentrate on the local-connectivity case, where the configurational changes can only occur among neighboring states, with the folding progress described in terms of an order parameter given by the fraction of native conformations. The non-Markovian diffusion dynamics is analyzed in detail and an expression for the mean first-passage time (MFPT) from non-native unfolded states to native folded state is obtained. It was found that the MFPT has a V-shaped dependence on the temperature. We also find that the MFPT is shortened as one increases the gap between the energy of the native and average non-native folded states relative to the fluctuations of the energy landscape. The second- and higher-order moments are studied to infer the first-passage time (FPT) distribution. At high temperature, the distribution becomes close to a Poisson distribution, while at low temperatures the distribution becomes a L\'evy-like distribution with power-law tails, indicating a non-self-averaging intermittent behavior of folding dynamics. We note the likely relevance of this result to single-molecule dynamics experiments, where a power law (L\'evy) distribution of the relaxation time of the underlined protein energy landscape is observed.Comment: 26 pages, 10 figure

Diffusion Dynamics, Moments, and Distribution of First Passage Time on the Protein-Folding Energy Landscape, with Applications to Single Molecules

We study the dynamics of protein folding via statistical energy-landscape theory. In particular, we concentrate on the local-connectivity case with the folding progress described by the fraction of native conformations. We obtain information for the first passage-time (FPT) distribution and its moments. The results show a dynamic transition temperature below which the FPT distribution develops a power-law tail, a signature of the intermittency phenomena of the folding dynamics. We also discuss the possible application of the results to single-molecule dynamics experiments

Final Progress Report for THERMOPHYSICAL PROPERTIES OF FLUIDS AND FLUID MIXTURES

The DOE supported research is a theoretical statistical-mechanical based study of the thermophysical properties of fluids and fluid mixtures. It focuses upon thermodynamic and transport properties in particular. In addition the study covers the development of new ways for predicting the microscopic structure of fluids in a wide range of thermodynamic state parameters, including the critical point

SCOZA for Monolayer Films

We show the way in which the self-consistent Ornstein-Zernike approach (SCOZA) to obtaining structure factors and thermodynamics for Hamiltonian models can best be applied to two-dimensional systems such as thin films. We use the nearest-neighbor lattice gas on a square lattice as an illustrative example.Comment: 10 pages, 5 figure

Phase equilibria and glass transition in colloidal systems with short-ranged attractive interactions. Application to protein crystallization

We have studied a model of a complex fluid consisting of particles interacting through a hard core and a short range attractive potential of both Yukawa and square-well form. Using a hybrid method, including a self-consistent and quite accurate approximation for the liquid integral equation in the case of the Yukawa fluid, perturbation theory to evaluate the crystal free energies, and mode-coupling theory of the glass transition, we determine both the equilibrium phase diagram of the system and the lines of equilibrium between the supercooled fluid and the glass phases. For these potentials, we study the phase diagrams for different values of the potential range, the ratio of the range of the interaction to the diameter of the repulsive core being the main control parameter. Our arguments are relevant to a variety of systems, from dense colloidal systems with depletion forces, through particle gels, nano-particle aggregation, and globular protein crystallization.Comment: 20 pages, 10 figure

Archaeological Assessment of Second World War Anti-Torpedo Close Protection Pontoons in Scapa Flow, Orkney

This paper presents the outcomes of sidescan sonar and archaeological diving surveys in 2015 of two wrecked vessels located off Flotta Island, Orkney, North Scotland. Archival research indicates these are the remains of Anti-Torpedo Close Protection Pontoons (ATCPP), an experimental protection device used for close protection of naval vessels at anchor in Scapa Flow from attack by aircraft-launch torpedoes. The pontoons were only in operation in Scapa Flow for 13 months (March 1941-April 1942) and few were brought into service. As such they represent a rare heritage resource, for which very little is known about their operation

The low temperature interface between the gas and solid phases of hard spheres with a short-ranged attraction

At low temperature, spheres with a very short-ranged attraction exist as a close-packed solid coexisting with an infinitely dilute gas. We find that the ratio of the interfacial tension between these two phases to the thermal energy diverges as the range of the attraction goes to zero. The large tensions when the interparticle attractions are short-ranged may be why globular proteins only crystallise over a narrow range of conditions.Comment: 6 pages, no figures (v2 has change of notation to agree with that of Stell