The paper presents the mathematical model of computating the compessibility, thermal expansion coefficient, evaporation curve, velocity of sound and other thermophysical properties by means of statistical thermodynamics for some imortant refrigerants. The paper features all important forms of motion of molecules and atoms [translation, rotation, internal rotation, vibration], the influence of e...

In consideration of physical and chemical properties of pure substances, speed of sound is one of important quantity which can used to calculate many of other thermo-physical properties such as isothermal compressibility, Joule-Thomson coefficient, isobaric heat capacity and etc. These thermo-physical properties are the main parameters in industrial and chemical processes. Development of accura...

In this research, IR and frontier molecular orbital computations were employed for investigating the influence of B12N12 on the energetic and thermodynamic parameters of TATB. The Computed enthalpy changes and Gibbs free energy variations showed TATB interaction with this nanostructure is exothermic, spontaneous and experimentally possible. The specific ...

In this paper, we present a method for characterizing the evolution of time-varying complex networks by adopting a thermodynamic representation of network structure computed from a polynomial (or algebraic) characterization of graph structure. Commencing from a representation of graph structure based on a characteristic polynomial computed from the normalized Laplacian matrix, we show how the p...

It has recently become possible to calculate the free energy and other thermodynamic functions of solids and liquids using density functional theory to treat the quantum mechanics of the electrons. We present the main ideas that have made this possible, emphasizing the key role of thermodynamic integration and the importance of well-adapted reference systems in the computation of the free energ...

Inferring models from given data leads through many different changes in representation. Most are subtle and profitably ignored. Nonetheless, any such change affects the semantic content of the resulting model and so, ultimately, its utility. A model’s semantic structure determines what its elements mean to an observer that has built and uses it. In the search for an understanding of how large-...

Free-energy changes are essential physicochemical quantities for understanding most biochemical processes. Yet, the application of accurate thermodynamic-integration (TI) computation to biological and macromolecular systems is limited by finite-sampling artifacts. In this paper, we employ independent-trajectories thermodynamic-integration (IT-TI) computation to estimate improved free-energy cha...

This paper presents an analytical evaluation of isobutane (R600a), propane (R290), R134a, R22, R410A, and R32 in a vapor compression system used for comfort cooling applications. The evaluation method was based on a system simulation model that was complimented with an evolutionary computation module for the optimization of refrigerant circuitries in the evaporator and condenser. The evaluation...

We present a semianalytical free-energy model aimed at characterizing the thermodynamic properties of dense fluid helium, from the low-density atomic phase to the high-density fully ionized regime. The model is based on a free-energy minimization method and includes various different contributions representative of the correlations between atomic and ionic species and electrons. This model allo...

Strand displacement and tile assembly systems are designed to follow prescribed kinetic rules (i.e., exhibit a specific time-evolution). However, the expected behavior in the limit of infinite time—known as thermodynamic equilibrium—is often incompatible with the desired computation. Basic physical chemistry implicates this inconsistency as a source of unavoidable error. Can the thermodynamic e...