A general statistical approach is described to couple the continuum with molecular dynamics in fluid simulation. Arbitrary thermodynamic field boundary conditions can be imposed on an MD system while minimally disturbing the particle dynamics of the system. The importance of incorporating a higher order single-particle distribution function in light of the Chapman–Enskog development is demonstr...

Knowledge of approximate harmonic behavior of crystals is introduced into a new "mapped averaging" framework to yield alternative expressions for the thermodynamic properties of crystalline systems. The expressions separate the known harmonic behavior from residual averages, which thus encapsulate anharmonic contributions to the properties. With harmonic contributions removed, direct measuremen...

Molecular Dynamics (MD) simulation is one of the most important computational techniques with broad applications in physics, chemistry, chemical engineering, materials design and biological science. Traditional computational chemistry refers to quantum calculations based on solving Schrodinger equations. Later developed Density Functional Theory (DFT) based on solving Kohn-Sham equations became...

We introduce a general network thermodynamic method for compartmental analysis which uses a compartmental model of sodium flows through frog skin as an illustrative example (Huf and Howell, 1974a). We use network thermodynamics (Mikulecky et al., 1977b) to formulate the problem, and a circuit simulation program (ASTEC 2, SPICE2, or PCAP) for computation. In this way, the compartment concentrati...

A computer-based filling and emptying diesel engine simulation model has been developed, which can simulate the operational behavior of diesel engine under different performance failures and different running conditions. This paper firstly describes the simulation models and simulated results of a fourstroke, turbo-charged diesel engine. The calculated results in terms of relative deviation are...

Thermodynamic behavior of a binary monolayer of Ising dipolar particles is studied using numerical simulation. The thermal equilibrium states of the system under the canonical ensemble are observed. The boundary of gas-liquid phase is determined from the power law growth of critical clusters. But that temperature is slightly lower than that of solidification. So it means that this system does n...

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Thermodynamic models and experimental data exhibit the usual systematic and random errors. The severity of their errors depends on their use, such as for process calculations in a process simulator. Similarly, the value of better thermodynamic models andror data should be measured with reference to such use. We have developed techniques for quantification of such thermodynamic-induced process u...

We derive, using the entropy maximum principle, an expression for the distribution function of carriers as a function of a set of macroscopic quantities ~density, velocity, energy, deviatoric stress, heat flux!. Given the distribution function, we can obtain a hydrodynamic model in which all the constitutive functions ~fluxes and collisional productions! are explicitly computed starting from th...