drmaruyama / atif Goto Github PK

Atif is an advanced theoretical tool for inhomogeneous fluids. Atif can be used to study many kinds of fluids near a dielectric interface (allow dielectric constant discontinuity):

• hard sphere fluids with size symmetry/asymmetry
• electrolytes including size symmetry/asymmetry and monovalent/multivalent ions
• flexible and semiflexible uncharged/charged polymers (polyelectrolytes)
• block uncharged/charged polymers and sequential uncharged/charged polymers

Currently, this theoretical tool is only for open systems (Grand-canonical ensemble). Howerver, it is very easy to make use of this tool to study issues in a closed system (canonical ensemble) with little changes (please directly contact the developer if necessary). In addition, this current version can be used to study the inhomogeneous properties near a planar surface or in a confined space.

In the future, we would also like to involve spherical and cylindrical interfaces.

I. self-consistent field theory (SCFT)

• the flexible polymer is modeled by freely jointed chain model
• the semiflexible polymer is modeled using discrete worm-like chain model
• the excluded volume effect is treated using local incompressible condition
• the electrosatic potenital is obtained using point charge model

II. density functional theory (DFT)

• the flexible polymer is modeled by freely jointed chain model
• the semiflexible polymer is modeled using discrete worm-like chain model
• the excluded volume effect is involved using modified fundamental measure theory (MFMT)
• the electrostatic potential is obtained using truncated shell model (TSM)
• the electrostatic correlations are involved using a functional mean spherical approximation (MSA)
• the non-bonded chain connectivtiy contirbutions are considered using thermodynamic perturbation theory (TPT)

I will cite the corresponding references subsequently.

Before you enjoy in Atif, please read the GETTINGSTART.md file

If you think Atif really help you during your research career, please feel free to thank the developer in the "Acknowledge" section in your publications. If you would like to put the developer in the author list of your publications, please directly contact the developer.

Currently, we have not set up the rules for submitting pull requests. Please directly contact the developer if you would like to contribute.

Atif is licensed under the MIT License.