Recent Progress in the Statistical Mechanical Mechanics of Interaction Site Fluids

Solvation Thermodynamics of Organic Molecules by the Molecular Integral Equation Theory: Approaching Chemical Accuracy

“…Despite significant efforts 142,143,153,204,205 the design of appropriate bridge functionals is still currently an open problem in the IET.…”

“…142,143,153 As in the case of simple fluids considered above, the most straightforward and widely used model is the HNC approximation, which sets B sα (r) to zero. 204 The corresponding closure then reads:…”

“…In order to solve for these functions, a second equation must be introduced, the so-called "closure relation", which couples h(r) and c(r) with the pair interaction potential u(r). The algebraic form of this closure relation can be written as: 142,143,148 h(r) + 1 = exp(−βu(r) + γ(r) + B(r)).…”

“…Therefore, g(r) is also often referred as pair correlation function or pair distribution function. [142][143][144]148 The physical significance of eq 16 is most easily seen if an attempt is made to solve it recursively, i.e. by eliminating h(r) under the integral using the equation: …”

Unravelling the solvent response to neutral and charged solutes

“…An alternative to Molecular Mechanic simulations is the integral equations (IE) theory [55][56][57]. Although approximate, the results have been shown to be meaningful for pure liquids and different solutions [21,23,24,[58][59][60][61][62][63][64].…”