Calculating Gibbs free energies of transfer from Gibbs ensemble Monte Carlo simulations

The partitioning of the ternary systems n-pentane/n-heptane/(helium or argon) at ambient conditions is investigated using configurational-bias Monte Carlo simulations in the Gibbs ensemble. The results demonstrate that this approach yields very precise partition constants and free energies of transfer. Simulations are carried out to study the dependence of the n-pentane partitioning with respect to the carrier gas, the system size, and the overall solute concentrations. None of the changes of variables, within the ranges used here, has a significant effect on the alkane partitioning. However, chemical potentials calculated via Widom's ghost particle insertions show a strong number dependence for phases containing relatively few molecules of a given type. This problem originates from the fact that the chemical potential is calculated for a concentration of real particles plus one ghost particle that is systematically larger than the equilibrium concentration. A simple correction term is suggested to account for this problem. Received: 13 May 1998 / Accepted: 18 June 1998 / Published online: 4 September 1998     

Preservation of logarithmic concavity by the Mellin transform and applications to the Schrödinger equation for certain classes of potentials

We prove that the Mellin transform of a function log-concave (convex) is, after division by (+1), where is the argument of the transform, itself log-concave (convex) in . This theorem is first applied to the moments of the ground state wave function of the Schrödinger equation where the Laplacian of the central potential has a given sign, and generalized to other situations. This is used to derive inequalities linking thel ^th derivative of the ground state wave function at the origin for angular momentuml and the expectation value of the kinetic energy, and applied to quarkonium physics. A generalization to higher radial excitations is shown to be plausible by using the WKB approximation. Finally, new bounds on ground-state energies in power potentials are obtained.     

Generalized Lax pairs,the modified classical Yang-Baxter equation,and affine geometry of Lie groups

We generalize the usual Lax equationd/dt L=[M, L] byd/dt L=–(M)L, where is an arbitrary representation of a Lie algebra g (the values ofM) in a representation spaceV (the values ofL). The usual classicalr-matrix programme for Hamiltonian integrable systems is generalized tor-matrices taking values in gV. Ther-matrices are then considered as left invariant torsion-free covariant derivatives on a Lie groupK (with Lie algebraV ^*). The Classical Yang-Baxter Equation (CYBE) is equivalent to the flatness ofK whereas the Modified CYBE implies thatK is an affine locally symmetric space. An example is discussed.     

Krichever-Novikov algebras for more than two points

Krichever-Novikov algebras of meromorphic vector fields with more than two poles on higher genus Riemann surfaces are introduced. The structure of these algebras and their induced modules of forms of weight is studied.