An earlier exact result (Phys. Rev. Lerf. 55 (1985). 2273) for the free energy of an oscillatordipole interacting with the radiation field is obtained using the fluctuation-dissipation theorem. A key feature of the earlier calculation, a remarkable formula for the free energy of the oscillator, is obtained in the form of a corresponding formula for the oscillator energy. This confirms, by a lon...

Molecular dynamics simulations are used to calculate the free energy of methane association in water, using the polarizable fluctuating charge model that treats the charges on atomic sites as dynamical variables. Compared with previous studies using nonpolarizable potentials, the inclusion of polarizability leads only to small differences in the methane pair potential of mean force. This is in ...

An expression for the free energy of an electric double layer is derived. A method of undetermined multipliers is applied within a simple statistical mechanical approach. The electrostatic interactions are described by the mean electrostatic field while the finite size of particles, constituting the electrolyte solution, is considered by the excluded volume effect. The particles in the solution...

We introduce the concept of Random Multi-Overlap Structure (RaMOSt) as a generalization of the one introduced by M. Aizenman R. Sims and S. L. Starr for non-diluted spin glasses. We use such method to find generalized bounds for the free energy of the Viana-Bray model of diluted spin glasses and to formulate and prove the Extended Variational Principle that implicitly provides the free energy o...

We discuss a model of protein conformations where the conformations are combinations of short fragments from some small set. For these fragments we consider a distribution of frequencies of occurrence of pairs (sequence of amino acids, conformation), averaged over some balls in the spaces of sequences and conformations. These frequencies can be estimated due to smallness of the ε–entropy of the...

1 Lecture 1 3 1.1 Bayesian Inference and Estimators . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 1.1.1 The Bayes formula . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 1.1.2 Estimators . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4 1.2 A toy example in denoising . . . . . . . . . . . . . . . . . . . . ....

As Phil Anderson noted long ago, frustration can be generally defined by measuring the fluctuations in the coupling energy across a plane boundary between two large blocks of material. Since that time, a number of groups have studied the free energy fluctuations between (putative) distinct spin glass thermodynamic states. While upper bounds on such fluctuations have been obtained, useful lower ...

The standard framework for calculating the absolute binding free energy of a macromolecular association reaction A + B --> AB with an association constant K(AB) is to equate chemical potentials of the species on the left- and right-hand sides of this reaction and evaluate the chemical potentials from theory. This theory involves (usually hidden) assumptions about what constitutes the bound spec...

A new vibrational subsystem analysis (VSA) method is presented for coupling global motion to a local subsystem while including the inertial effects of the environment. The premise of the VSA method is a partitioning of a system into a smaller region of interest and a usually larger part referred to as environment. This method allows the investigation of local-global coupling, a more accurate es...

Isobaric vapor-liquid equilibrium measurements are reported for binary mixture of 2-Methyltetrahydrofuran and Cumene at 97.3 kPa. The data were obtained using a vapor recirculating type (modified Othmer's) equilibrium still. The mixture shows slight negative deviation from ideality. The system does not form an azeotrope. The experimental data obtained in this study are thermodynamically consist...