Generalized Fourth-Order Decompositions of Imaginary Time Path Integral: Implications of the Harmonic Oscillator

The imaginary time path integral formalism offers a powerful numerical tool for simulating thermodynamic properties of realistic systems. We show that, when second-order and fourth-order decompositions are employed, they share a remarkable unified analytic form for the partition function of the harmonic oscillator. We are then able to obtain the expression of the thermodynamic property and the leading error terms as well. In order to obtain reasonably optimal values of the free parameters in the generalized symmetric fourth-order decomposition scheme, we eliminate the leading error terms to achieve the accuracy of desired order for the thermodynamic property of the harmonic system. Such a strategy leads to an efficient fourth-order decomposition that produces third-order accurate thermodynamic properties for general systems.     

A historical note on the complexity of scheduling problems

In 1972 E.M. Livshits and V.I. Rublinetsky published a paper in Russian, in which they presented linear-time reductions of the partition problem to a number of scheduling problems. Unaware of complexity theory, they argued that, since partition is not known to have a simple algorithm, one cannot expect to find simple algorithms for these scheduling problems either. Their work did not go completely unnoticed, but it received little recognition. We describe the approach and review the results.     

Abraham model correlations for transfer of neutral molecules and ions to sulfolane

Data have been compiled from the published literature on the partition coefficients of solutes and vapors into anhydrous sulfolane. The logarithms of the water-to-sulfolane partition coefficients, log P, and gas-to-sulfolane partition coefficients, log K, were correlated with the Abraham solvation parameter model. The derived correlations described the observed log P and log K values for solutes dissolved in sulfolane to within average standard deviations of 0.14 log units or less. The log P correlation was extended to include the partition of ions by inclusion of a cation-solvent and an anion-solvent term.     

Partition coefficients of organic molecules in squalane and water/ethanol mixtures by molecular dynamics simulations

Accurate partition coefficient data of migrants between a polymer and a solvent are of paramount importance for estimating the migration of the migrant over time, including the concentration of the migrant at infinite time in the two solvents. In this article it is shown how this partition coefficient can be estimated for both a small hydrophilic and a hydrophobic organic molecules between squalane (used here to mimic low density poly ethylene) and water/ethanol solutes using thermodynamic integration to calculate the free energy of solvation. Molecular dynamics simulations are performed, using the GROMACS software, by slowly decoupling of firstly the electrostatic and then the Lennard-Jones interactions between molecules in the simulation box. These calculations depend very much on the choice of force field. Two force fields have been tested in this work, the TraPPE-UA (united-atom) and the OPLS-AA (all-atom). The computational cheaper TraPPE-UA force field showed to be more accurate over the whole range of systems compared to the OPLS-AA force field. Moreover, some of the calculations were done with five different water models to investigate the influence of the specific water model on the calculations. It was found that the combination of the TraPPE-UA force field and the TIP4p water model gave the best results. Based on the methodology proposed in this article, it is possible to obtain good partition coefficients only knowing the chemical structure of the molecules in the system.     

Approximating the Partition Function of Morse Oscillators

A simple method is proposed leading to reasonable approximations of the partition function of Morse oscillators in terms of elementary functions.     

MHD natural convection flow and heat transfer in a laterally heated partitioned enclosure

This study looks at MHD natural convection flow and heat transfer in a laterally heated enclosure with an off-centred partition. Governing equations in the form of vorticity–stream function formulation are solved using the polynomial differential quadrature (PDQ) method. Numerical results are obtained for various values of the partition location, Rayleigh, Prandtl and Hartmann numbers. The results indicate that magnetic field significantly suppresses flow, and thus heat transfer, especially for high Rayleigh number values. The results also show that the x-directional magnetic field is more effective in damping convection than the y-directional magnetic field, and the average heat transfer rate decreases with an increase in the distance of the partition from the hot wall. The average heat transfer rate decreases up to 80% if the partition is placed at the midpoint and an x-directional magnetic field is applied. The results also show that flow and heat transfer have little dependence on the Prandtl number.