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https://www.selleckchem.com/products/isa-2011b.html The hardness of the effective inverse power law (IPL) potential, which can be obtained from thermodynamics or collision integrals, can be used to demonstrate similarities between thermodynamic and transport properties. This link is investigated for systems of increasing complexity (i.e., the EXP, square-well, Lennard-Jones, and Stockmayer potentials; ab initio results for small molecules; and rigid linear chains of Lennard-Jones sites). These results show that while the two approaches do not yield precisely the same values of effective IPL exponent, their qualitative behavior is intriguingly similar, offering a new way of understanding the effective interactions between molecules, especially at high temperatures. In both approaches, the effective hardness is obtained from a double-logarithmic temperature derivative of an effective area.We report a numerical study of the diffusiophoresis of short polymers using non-equilibrium molecular dynamics simulations. More precisely, we consider polymer chains in a fluid containing a solute that has a concentration gradient and examine the variation of the induced diffusiophoretic velocity of the polymer chains as the interaction between the monomer and the solute is varied. We find that there is a non-monotonic relation between the diffusiophoretic mobility and the strength of the monomer-solute interaction. In addition, we find a weak dependence of the mobility on the length of the polymer chain, which shows clear difference from the diffusiophoresis of a solid particle. Interestingly, the hydrodynamic flow through the polymer is much less screened than for pressure driven flows.Although very useful, the original multi-configuration time-dependent Hartree (MCTDH) method has two weaknesses (1) its cost scales exponentially with the number of atoms in the system; (2) the standard MCTDH implementation requires that the potential energy surface (PES) be in the sum-of-product (S

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