Diffusive tunneling in an isobaric but non-isothermal fuel-pusher mixture

Isobaric–isothermal fluctuation theorem

Transient non-isothermal model of a polymer electrolyte fuel cell

In this paper we present a one-dimensional transient model for the membrane electrode assembly of a polymer-electrolyte fuel cell. In earlier work e established a framework to describe the water balance in a steady-state, non-isothermal cathode model that explicitly included an agglomerate atalyst layer component. This paper extends that work in several directions, explicitly incorporating comp...

Proper Statistical Sampling in Isothermal-Isobaric Discrete-Time Molecular Dynamics

Molecular Dynamics simulations always involve a discretization of time, but the discrete-time behavior is increasingly different from that of the continuous-time physical equations as the time step is increased. This fact creates a dilemma for any simulation of a dynamical system: Use a small time step, resulting in dynamics that resemble continuoustime behavior at the expense of efficiency; or...

Molecular Basis of Activity Coefficient (isobaric- Isothermal Ensemble Approach)

Mansoori, G.A., 1980. Molecular basis of activity coefficient (Isobaric-isothermal ensemble approach). Fluid Phase Equilibria, 4: 61-69. Through the application of isobaric-isothermal (NPT) ensemble theory, molecular relations for thermodynamic properties of mixtures are derived with pressure and temperature as the independent variables. Use of the NPT-ensemble approach has made it possible to ...

Isothermal and Non-isothermal Methods

a comparison was made between the experimental non-isothermal a vs. t curves and those calculated on the basis of a previous isothermal study. It was observed that for low heating rates, when the "thermal lag" is negligible, the dynamic measurements are in good agreement with the isothermal ones. Furthermore, for process (I), two mathematical methods proposed for the interpretation of the non-i...