Molecular dy namics simulation and free e nergy pe rturbation to calculate free ener gy of solvation for carbon nanotube

Solvat ion of carbo n nanotube s and functio nalized car bon nanotube is crucial parameter in most of their applications. to quantify thi s parameter we used Gib bs energy of solvation which provides a measure of the solubilit y of a substance in a sol vent. The m ore negative the energ y of solvation, the higher the degree of solubility . Negative values of the solvation energ y from therm odynamic c onsideratio n denote that the proces s is spontane ous .When the results of molecular dynamics simulation conjugated with appropriate statistical mecha nics metho d like therm odynamics integration ( TI) or free e nergy perturbation (FE P), one ca n predict difference fre e energy between two states.wherein Kb is the Boltzmann constant an d T is the ki netic temperature .note t hat this form ula is valid only when the difference between t wo states is small enough.

کلیدواژه ها:

free energy ، solvation ، carbon nanotube ، molecular dynamics