At low temperatures the configurational phase space of a macroscopic complex system (e.g., a spin-glass) of N ∼ 10 interacting particles may split into an exponential number Ωs ∼ exp(const × N) of ergodic sub-spaces (thermodynamic states). It is usually assumed that the equilibrium collective behavior of such a system is determined by its ground thermodynamic states of the minimal free-energy d...

A methodology for multi-level conceptual design and analysis of crystallization-based separation processes involving electrolyte systems is presented. The methodology consists of three main parts: thermodynamic part (level 1), flowsheet design/analysis part (level 2) and flowsheet validation (simulation) part (level 3). In this paper, the integration of the thermodynamic and design/analysis par...

The physical origin of the backbendings in the equations of state of finite but not necessarily small systems is studied in the Ising model with fixed magnetization (IMFM) by means of the topological properties of the observable distributions and the analysis of the largest cluster with increasing lattice size. Looking at the convexity anomalies of the IMFM thermodynamic potential, it is shown ...

The thermodynamic potential is a quantity of central importance in statistical field theory, and a lot of interest has been devoted to its calculation. At high temperature, the perturbative expansion of the thermodynamic potential is known to 5th order in the coupling for the φ theory [1], [2], for QED [3], and for QCD [4], [5]. However, for physically relevant questions the applicability of th...

Abstract The unusual volumetric properties of both proteated and deuterated water are explored by carefully comparing their developing a heuristic molecular model to describe the behavior. behavior is further relating these other well-known thermodynamic properties.

While the determination of free-energy differences by MD simulation has become a standard procedure for which many techniques have been developed, total entropies and entropy differences are still hardly ever computed. An overview of techniques to determine entropy differences is given, and the accuracy and convergence behavior of five methods based on thermodynamic integration and perturbation...

The statistical mechanical interpretation of algorithmic information theory (AIT, for short) was introduced and developed in our former work [K. Tadaki, Local Proceedings of CiE 2008, pp.425–434, 2008], where we introduced the notion of thermodynamic quantities into AIT. These quantities are real functions of temperature T > 0. The values of all the thermodynamic quantities diverge when T excee...

Large deviations from the behavior predicted by the Butler-Volmer equation of electrochemistry are accounted for using mesoscopic nonequilibrium thermodynamics. The nonequilibrium thermodynamic hypotheses are extended to include velocity space and cope with imperfect reactant transport leading to departures from Butler-Volmer behavior. This results in a modified Butler-Volmer equation in good a...

Poor aqueous solubility is a major challenge for the drug development process, and many strategies have been developed to combat this problem. Cocrystals have gathered much interest in the recent years, due to their ability to enhance drug solubilities by orders of magnitude. However, highly soluble cocrystals tend to undergo rapid solution mediated transformation back to less soluble drug form...