Bayesian inference is intractable for many interesting models, making deterministic algorithms for approximate inference highly desirable. Unlike stochastic methods, which are exact in the limit, the accuracy of these approaches cannot be reasonably judged. In this paper we show how low order perturbation corrections to an expectation-consistent (EC) approximation can provide the necessary tool...

Smart surfaces of biobased materials: IV. Dynamic surface effects in films of F-containing cellulose esters Ulrike Becker and Wolfgang Glasser Biobased Materials/Recycling Center, and Department of Wood Science and Forest Products Virginia Tech, Blacksburg, VA Abstract: Dynamic surface phenomena were examined in films of fluorine (F)-containing cellulose derivatives. The derivatives were either...

We determine the relative thermodynamic stability of competing homogeneously and inhomogeneously ordered ferroelectric phases of PbTiO3 using its free-energy landscape, obtained from constrained-polarization moleculardynamics simulations with a first-principles effective Hamiltonian and thermodynamic integration. While we find that the tetragonal structure is thermodynamically most stable at te...

The ability to determine the free energy of solvation for a number of small organic molecules with varying sizes and properties from the coordinate trajectory of a single simulation of a given reference state was investigated. The relative free energies were estimated from a single step perturbation using the perturbation formula. The reference state consisted of a cavity surrounded by solvent....

In this research, the zeolite sodalite, as an inorganic ion exchange material, was chemically produced in the template-free synthesis and evaluated in order to facilitate the sorption of strontium ions from aqueous solutions in batch operations onto acid treated zeolite with dilute H2SO4 solutions. The following indicates what the batch experiments included: a sorbent amount of 0.25 g in 100 mL...

Some researchers believe that the psychological or consciousness arrow of time is a consequence of the thermodynamic arrow. Some don’t. As for many issues in this area, the disagreement revolves about fundamental and undebatable assumptions. As a contribution to this standoff I consider the extent to which a computer—presumably governed by nothing more than the thermodynamic arrow—can be said t...

an analytical equation of state is applied to calculate the thermodynamic properties for argon. theequation of state is that of song and mason. it is based on a statistical-mechanical perturbation theory ofhard convex bodies and can be written as fifth-order polynomial in the density. there exist three temperaturedependentparameters: the second virial coefficient, an effective molecular volume,...

In this paper we present a comparative study of nine photosynthetic pathways by means of their thermodynamic performance. The comparison is made by using the thermal efficiency of light-to-chemical energy conversion and the so-called ecological criterion arising from finite-time thermodynamics. The application of both criteria leads to photosynthesis made by metaphytes and non sulfur purple bac...

“Umbrella samplmg” has been incorporated in the thermodynamic integration method to obtain a potential of mean force by slow growth molecular-dynamics simulations. The method was tested for liquid argon, for which good agreement was obtained with a standard potential of mean force, as derived from the radial pair-correlation function. For a sodium chloride ion-pair in aqueous solution the calcu...

The aim of thermodynamic integration is to compute the difference in a thermodynamic property (usually the free energy) of the system between some reference state and the state of interest. To measure the free energy change from initial to final state, thermodynamic parameters characterizing the system are changed infinitely slowly so that at each stage along the path the system is in equilibri...