Isothermal Isobaric Reactive Flash Problem.

Isobaric–isothermal fluctuation theorem

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 ...

Nested sampling of isobaric phase space for the direct evaluation of the isothermal-isobaric partition function of atomic systems.

Nested Sampling (NS) is a powerful athermal statistical mechanical sampling technique that directly calculates the partition function, and hence gives access to all thermodynamic quantities in absolute terms, including absolute free energies and absolute entropies. NS has been used predominately to compute the canonical (NVT) partition function. Although NS has recently been used to obtain the ...

Molecular simulation of dendrimers and their mixtures under shear: comparison of isothermal-isobaric (NpT) and isothermal-isochoric (NVT) ensemble systems.

Flow properties of dendrimers are studied with the aid of nonequilibrium molecular dynamics techniques. Simulations are performed in the NpT ensemble using the NpT-SLLOD algorithm [P. J. Davis and D. J. Evans, J. Chem. Phys. 100, 541 (1994)] and are compared to the results from simulations performed in the NVT ensemble reported earlier [J. T. Bosko, B. D. Todd, and R. J. Sadus, Chem. Phys. 121,...