An independent axiomatisation for free short-circuit logic

Short-circuit evaluation denotes the semantics of propositional connectives in which the second argument is evaluated only if the first argument does not suffice to determine the value of the expression. Free short-circuit logic is the equational logic in which compound statements are evaluated from left to right, while atomic evaluations are not memorised throughout the evaluation, i.e., evaluations of distinct occurrences of an atom in a compound statement may yield different truth values. We provide a simple semantics for free SCL and an independent axiomatisation. Finally, we discuss evaluation strategies, some other SCLs, and side effects.Comment: 36 pages, 4 tables. Differences with v2: Section 2.1: theorem Thm.2.1.5 and further are renumbered; corrections: p.23, line -7, p.24, lines 3 and 7. arXiv admin note: substantial text overlap with arXiv:1010.367

Application of the Optimized Baxter Model to the hard-core attractive Yukawa system

We perform Monte Carlo simulations on the hard-core attractive Yukawa system to test the Optimized Baxter Model that was introduced in [P.Prinsen and T. Odijk, J. Chem. Phys. 121, p.6525 (2004)] to study a fluid phase of spherical particles interacting through a short-range pair potential. We compare the chemical potentials and pressures from the simulations with analytical predictions from the Optimized Baxter Model. We show that the model is accurate to within 10 percent over a range of volume fractions from 0.1 to 0.4, interaction strengths up to three times the thermal energy and interaction ranges from 6 to 20 % of the particle diameter, and performs even better in most cases. We furthermore establish the consistency of the model by showing that the thermodynamic properties of the Yukawa fluid computed via simulations may be understood on the basis of one similarity variable, the stickiness parameter defined within the Optimized Baxter Model. Finally we show that the Optimized Baxter Model works significantly better than an often used, naive method determining the stickiness parameter by equating the respective second virial coefficients based on the attractive Yukawa and Baxter potentials.Comment: 11 pages, 8 figure

Propositional logic with short-circuit evaluation: a non-commutative and a commutative variant

Short-circuit evaluation denotes the semantics of propositional connectives in which the second argument is evaluated only if the first argument does not suffice to determine the value of the expression. Short-circuit evaluation is widely used in programming, with sequential conjunction and disjunction as primitive connectives. We study the question which logical laws axiomatize short-circuit evaluation under the following assumptions: compound statements are evaluated from left to right, each atom (propositional variable) evaluates to either true or false, and atomic evaluations can cause a side effect. The answer to this question depends on the kind of atomic side effects that can occur and leads to different "short-circuit logics". The basic case is FSCL (free short-circuit logic), which characterizes the setting in which each atomic evaluation can cause a side effect. We recall some main results and then relate FSCL to MSCL (memorizing short-circuit logic), where in the evaluation of a compound statement, the first evaluation result of each atom is memorized. MSCL can be seen as a sequential variant of propositional logic: atomic evaluations cannot cause a side effect and the sequential connectives are not commutative. Then we relate MSCL to SSCL (static short-circuit logic), the variant of propositional logic that prescribes short-circuit evaluation with commutative sequential connectives. We present evaluation trees as an intuitive semantics for short-circuit evaluation, and simple equational axiomatizations for the short-circuit logics mentioned that use negation and the sequential connectives only.Comment: 34 pages, 6 tables. Considerable parts of the text below stem from arXiv:1206.1936, arXiv:1010.3674, and arXiv:1707.05718. Together with arXiv:1707.05718, this paper subsumes most of arXiv:1010.367

Using nonequilibrium fluctuation theorems to understand and correct errors in equilibrium and nonequilibrium discrete Langevin dynamics simulations

Common algorithms for computationally simulating Langevin dynamics must discretize the stochastic differential equations of motion. These resulting finite time step integrators necessarily have several practical issues in common: Microscopic reversibility is violated, the sampled stationary distribution differs from the desired equilibrium distribution, and the work accumulated in nonequilibrium simulations is not directly usable in estimators based on nonequilibrium work theorems. Here, we show that even with a time-independent Hamiltonian, finite time step Langevin integrators can be thought of as a driven, nonequilibrium physical process. Once an appropriate work-like quantity is defined -- here called the shadow work -- recently developed nonequilibrium fluctuation theorems can be used to measure or correct for the errors introduced by the use of finite time steps. In particular, we demonstrate that amending estimators based on nonequilibrium work theorems to include this shadow work removes the time step dependent error from estimates of free energies. We also quantify, for the first time, the magnitude of deviations between the sampled stationary distribution and the desired equilibrium distribution for equilibrium Langevin simulations of solvated systems of varying size. While these deviations can be large, they can be eliminated altogether by Metropolization or greatly diminished by small reductions in the time step. Through this connection with driven processes, further developments in nonequilibrium fluctuation theorems can provide additional analytical tools for dealing with errors in finite time step integrators.Comment: 11 pages, 4 figure

The steady-state of heterogeneous catalysis, studied by first-principles statistical mechanics

The turn-over frequency of the catalytic oxidation of CO at RuO2(110) was calculated as function of temperature and partial pressures using ab initio statistical mechanics. The underlying energetics of the gas-phase molecules, dissociation, adsorption, surface diffusion, surface chemical reactions, and desorption were obtained by all-electron density-functional theory. The resulting CO2 formation rate [in the full (T, p_CO, p_O2)-space], the movies displaying the atomic motion and reactions over times scales from picoseconds to seconds, and the statistical analyses provide insights into the concerted actions ruling heterogeneous catalysis and open thermodynamic systems in general.Comment: 4 pages including 3 figures, Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm

Crystal Nucleation of Colloidal Suspensions under Shear

We use Brownian Dynamics simulations in combination with the umbrella sampling technique to study the effect of shear flow on homogeneous crystal nucleation. We find that a homogeneous shear rate leads to a significant suppression of the crystal nucleation rate and to an increase of the size of the critical nucleus. A simple, phenomenological extension of classical nucleation theory accounts for these observations. The orientation of the crystal nucleus is tilted with respect to the shear direction.Comment: 4 pages, 3 figures, Submitted to Phys. Rev. Let

Phase diagram of Hertzian spheres

We report the phase diagram of interpenetrating Hertzian spheres. The Hertz potential is purely repulsive, bounded at zero separation, and decreases monotonically as a power law with exponent 5/2, vanishing at the overlapping threshold. This simple functional describes the elastic interaction of weakly deformable bodies and, therefore, it is a reliable physical model of soft macromolecules, like star polymers and globular micelles. Using thermodynamic integration and extensive Monte Carlo simulations, we computed accurate free energies of the fluid phase and a large number of crystal structures. For this, we defined a general primitive unit cell that allows for the simulation of any lattice. We found multiple re-entrant melting and first-order transitions between crystals with cubic, trigonal, tetragonal, and hexagonal symmetries.Comment: The inset in Fig. 4 in the previous version had incorrect ordinate values. This has been corrected here. This mistake does not affect the remaining content of the articl

FORGE enabling FIRE facilities for the eLearning community

International audienceMany engineering students at third-level institutions across the world will not have the advantage of using real-world experimentation equipment, as the infrastructure and resources required for this activity are too expensive. This paper explains how the FORGE (Forging Online Education through FIRE) FP7 project transforms Future Internet Research and Experimentation (FIRE) testbed facilities into educational resources for the eLearning community. This is achieved by providing a framework for remote experimentation that supports easy access and control to testbed infrastructure for students and educators. Moreover, we identify a list of recommendations to support development of eLearning courses that access these facilities and highlight some of the challenges encountered by FORGE

Melting of Polydisperse Hard Disks

The melting of a polydisperse hard disk system is investigated by Monte Carlo simulations in the semigrand canonical ensemble. This is done in the context of possible continuous melting by a dislocation unbinding mechanism, as an extension of the 2D hard disk melting problem. We find that while there is pronounced fractionation in polydispersity, the apparent density-polydispersity gap does not increase in width, contrary to 3D polydisperse hard spheres. The point where the Young's modulus is low enough for the dislocation unbinding to occur moves with the apparent melting point, but stays within the density gap, just like for the monodisperse hard disk system. Additionally, we find that throughout the accessible polydispersity range, the bound dislocation-pair concentration is high enough to affect the dislocation unbinding melting as predicted by Kosterlitz, Thouless, Halperin, Nelson and Young.Comment: 6 pages, 6 figure