Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe the first two accurate and efficient algorithms to compute the conformational entropy for RNA secondary structures, with respect to the Turner energy model, wh...

Quantum chemical calculations combined with statistical thermodynamic computations expose the electronic structure and high thermodynamic stability of Dy(2)@C(100), a D(5)-symmetric endohedral metallofullerene.

in this study, the response is derived, high-energy material 1-(4-nitrophenyl)-1h-tetrazole (npht) with boron nitridenano-cages in different conditions of temperature, density functional theory methods were studied. for this purpose, the material on both sides were geometrically optimized, then the calculation of the thermodynamic parameters were performed on all of them. the amount of δh, δs a...

Weakly nonlocal thermodynamic theories are critically revisited. A relocalized, irreversible thermodynamic theory of nonlocal phenomena is given, based on a modified form of the entropy current and new kind of internal variables, the so called current multipliers. The treatment is restricted to deal with nonlocality connected to dynamic thermodynamic variables. Several classical equations are d...

In this contribution, the Gaussian channel is represented as an equivalent thermal system allowing to express its input-output mutual information in terms of thermodynamic quantities. This thermodynamic description of the mutual information is based upon a generalization of the 2 thermodynamic law and provides an alternative proof to the Guo-Shamai-Verdú theorem, giving an intriguing connection...

Predicting how cooperative behavior arises in the thermodynamic limit is one of the outstanding problems in evolutionary game theory. For two player games, cooperation is seldom the Nash equilibrium. However, in the thermodynamic limit cooperation is the natural recourse regardless of whether we are dealing with humans or animals. In this work we use the analogy with the Ising model to predict ...

In this paper, we develop a thermodynamic framework for addressing consensus problems for nonlinear multiagent dynamical systems with fixed and switching topologies. Specifically, we present distributed nonlinear static and dynamic controller architectures for multiagent coordination. The proposed controller architectures are predicated on system thermodynamic notions resulting in controller ar...

We introduce the notion of ‘order-k non-abelian exclusion statistics’. We derive the associated thermodynamic equations by employing the Thermodynamic Bethe Ansatz for specific non-diagonal scattering matrices. We make contact with results obtained by different methods and we point out connections with ‘fermionic sum formulas’ for characters in a Conformal Field Theory. As an application, we de...

Thermodynamic predicting analysis of three binary systems Al-Fe, Al-Ni and Ni-Fe are shown in this paper. Thermodynamic analysis involved calculation of activities, coefficient of activities, partial and integral values for enthalpies and Gibbs energies of mixing and excess energies at three different temperatures: 1873K, 1900K and 1973K, as well as calculated phase diagrams, for the investigat...

We give an overview of the thermodynamic formalism for countable Markov shifts, and indicate applications to surface diffeomorphisms. 1. What is “thermodynamic formalism”? 1.