Pinned Repositories
dpdata
Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.
Project_CDFT
This is an ongoing project. A classical density functional theory code.
scaled-particle-theory
The formulation of scaled particle theory (SPT) is presented for a quite general model of fluids confined in a random porous media, i.e., a multicomponent hard sphere (HS) fluid in a multicomponent hard sphere or a multicomponent overlapping hard sphere (OHS) matrix. The analytical expressions for pressure, Helmholtz free energy, and chemical potential are derived. The thermodynamic consistency of the proposed theory is established. I provided the code here based on SPT2 for computing the chemical potential of hard sphere fluid confined by porous media. Reference: W. Chen, S.L. Zhao, M. Holovko, X. S. Chen,and W. Dong, J. Phys. Chem. B accepted
singlebook's Repositories
singlebook/Project_CDFT
This is an ongoing project. A classical density functional theory code.
singlebook/scaled-particle-theory
The formulation of scaled particle theory (SPT) is presented for a quite general model of fluids confined in a random porous media, i.e., a multicomponent hard sphere (HS) fluid in a multicomponent hard sphere or a multicomponent overlapping hard sphere (OHS) matrix. The analytical expressions for pressure, Helmholtz free energy, and chemical potential are derived. The thermodynamic consistency of the proposed theory is established. I provided the code here based on SPT2 for computing the chemical potential of hard sphere fluid confined by porous media. Reference: W. Chen, S.L. Zhao, M. Holovko, X. S. Chen,and W. Dong, J. Phys. Chem. B accepted