A Random Batch Ewald Method for Charged Particles in the Isothermal-Isobaric Ensemble

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 ...

Applying electric field to charged and polar particles between metallic plates: extension of the Ewald method.

We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary size. We use the fact that the potential from the surface charges is equivalent to the sum of those from image charges and dipoles located outside the cell. ...

The Anisotropic Virial-Biased Sampling for Monte Carlo Simulations in the Isobaric-Isothermal Ensemble

The original virial-biased sampling of Mezei [1] that changes the simulation cell’s volume isotropically has been generalized to anisotropical changes. Calculations on liquid water and the aqueous solution of the dimethyl phospate – sodium ion pair demonstrate the computational gains of the virial biased techniqes.

Rigid-body dynamics in the isothermal-isobaric ensemble: A test on the accuracy and computational efficiency

We have developed a time-reversible rigid-body (rRB) molecular dynamics algorithm in the isothermal-isobaric (NPT) ensemble. The algorithm is an extension of rigid-body dynamics [Matubayasi and Nakahara, J Chem Phys 1999, 110, 3291] to the NPT ensemble on the basis of non-Hamiltonian statistical mechanics [Martyna, G. J. et al., J Chem Phys 1994, 101, 4177]. A series of MD simulations of water ...

Isobaric–isothermal fluctuation theorem