Gaseous combustion is governed by a set of transport equations expressing the conservation of mass, momentum and energy, and by a thermodynamic equation of state describing the gas behaviour. The derivation of these conservation equations from mass, species and energy balances may be found in standard books [1–3]. Among these equations there is the transport equation of chemical species that in...

A simple analytical approach to estimate thermodynamic properties of model Yukawa systems is presented. The approach extends the traditional Debye-Hückel theory into the regime of moderate coupling and is able to qualitatively reproduce thermodynamics of Yukawa systems up to the fluid-solid phase transition. The simplistic equation of state (pressure equation) is derived and applied to the hydr...

A simple analytical approach to estimate thermodynamic properties of model Yukawa systems is presented. The approach extends the traditional Debye-Hückel theory into the regime of moderate coupling and is able to qualitatively reproduce thermodynamics of Yukawa systems up to the fluidsolid phase transition. The simplistic equation of state (pressure equation) is derived and applied to the hydro...

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 ...

We report methods to predict the intrinsic aqueous solubility of crystalline organic molecules from two different thermodynamic cycles. We find that direct computation of solubility, via ab initio calculation of thermodynamic quantities at an affordable level of theory, cannot deliver the required accuracy. Therefore, we have turned to a mixture of direct computation and informatics, using the ...

In analogy to Brownian computers we explicitly show how to construct stochastic models which mimic the behavior of a general-purpose computer (a Turing machine). Our models are discrete state systems obeying a Markovian master equation, which are logically reversible and have a well-defined and consistent thermodynamic interpretation. The resulting master equation, which describes a simple one-...

By introducing a boundary condition for the quantum wire, the Hubbard model is solved exactly by means of the Bethe ansatz. The wave function for the bounded state is clearly defined, and the secular equation for the spectrum is exactly obtained. The ground state and low-lying excited states are studied in the thermodynamic limit. The ground-state energy in the strong coupling limit is obtained...

Do to the fluctuations associated with the critical region of fluids. The behavior of thermodynamic properties these can not be predicted by mean field theories. To do so, a global equation of state based on the crossover model has been used. This equation of state is formulated on the basis of comparison of selected measurements of pressure-density-temperature data, isochoric and isobaric heat...

We discuss recent advances in the calculation of thermodynamic observables using improved actions. In particular, we discuss the calculation of the equation of state of the SU (3) gauge theory, the critical temperature in units of the string tension, the surface tension and the latent heat at the deconfinement transition. We also present first results from a calculation of the equation of state...

The reactions of propenyl magnesium halides with ethylene were studied using ab initio calculations. The structure of the transition state and the ground state were evaluated and obtained the structural properties, theoretical thermodynamic and kinetic data i.e. rate constants of the reactions. The methods used for calculations are RHF, B3LYP and MP2 with 6-31G* b...