a mixing rule for the mixtures of hard-spheres is presented which can be reduced to the standard van der waals mixing rule at low densities. the effectiveness of the mixing rule for the size and energy parameters of lennard-jones fluid are examined by combining them with an equation of state to calculate thermodynamic properties. the results of calculation are compared with the molecular dynami...

Based on the measured data and characteristics of sea ice temperature distribution in space and time, this study is intended to consider a parabolic partial differential equation of the thermodynamic field of sea ice coupled by snow, ice, and sea water layers with a time-dependent domain and its parameter identification problem. An optimal model with state constraints is presented with the thic...

A solar absorption icemaker was designed. It is an intermittent system and uses Calcium Chloride and Ammonia as absorbent and refrigerant respectively. The single glazed collector/absorber/generator unit uses a plane glass sheet as the outer cover. Overall collector plate exposed area is 1.0m. A thermodynamic simulation of the icemaker has been performed in order to investigate the effect that ...

Methods are discussed for the explicit calculation of the excess thermodynamic properties of grain boundaries using molecular dynamics simulations in the NPT ensemble. Specific attention is focussed on techniques for the calculation of excess free energies. Results on the variation of interfacial free energy with misorientation are reported. In addition, observations of phase transitions among ...

This work presents the molecular simulation program ms2 that is designed for the calculation of thermodynamic properties of bulk fluids in equilibrium consisting of small electro-neutral molecules. ms2 features the two main molecular simulation techniques, molecular dynamics (MD) and Monte-Carlo. It supports the calculation of vapor-liquid equilibria of pure fluids and multi-component mixtures ...

Nearly every model of DNA computation proposed to date depends upon sequence-specific hybridization operations. In order to better predict the binding specificity of arbitrary deoxyoligonucleotides, a simulator named bind is implemented. Bind operates on a single template DNA sequence and a number of shorter primer sequences. For each primer sequence, bind calculates a theoretical melting tempe...

A molecular simulation method to study the dynamics of chemically reacting mixtures is presented. The method uses a combination of stochastic and dynamic simulation steps, allowing for the simulation of both thermodynamic and transport properties. The method couples a molecular dynamics simulation cell (termed dynamic cell) to a reaction mixture simulation cell (termed control cell) that is for...

A mathematical model for the free radical polymerization of styrene is developed to predict the steady-state and dynamic behavior of a continuous process. Special emphasis is given for the kinetic and thermodynamic models, where the most sensitive parameters were estimated using data from an industrial plant. The thermodynamic model is based on a cubic equation of state and a mixing rule applie...

It seems using the Maxwell-Stefan (M-S) diffusion model in combination with the vacancy solution theory (VST) and the single-component adsorption data provides a superior, qualitative, and quantitative prediction of diffusion in zeolites. In the M-S formulation, thermodynamic factor (Г) is an essential parameter which must be estimated by an adsorption isotherm. Researchers usually utilize the ...

The stochastic integral ensuring the Newton-Leibnitz chain rule is essential in stochastic energetics. Marcus canonical integral has this property and can be understood as the Wong-Zakai type smoothing limit when the driving process is non-Gaussian. However, this important concept seems not well-known for physicists. In this paper, we discuss Marcus integral for non-Gaussian processes and its c...