Thermodynamic calculations using the Excel Solver tool: Application to barycentric formula-based calculations

Domain Decomposition Methods for Core Calculations Using the Minos Solver

Cell by cell homogenized transport calculations of an entire nuclear reactor core are currently too expensive for industrial applications, even if a simplified transport (SPn) approximation is used. In order to take advantage of parallel computers, we propose here two domain decomposition methods using the mixed dual finite element solver MINOS. The first one is a modal synthesis method on over...

EXCESS THERMODYNAMIC PROPERTIES CALCULATIONS FOR ALCOHOLS IN INERT SOLVENTS BASED ON FOURIER TRANSFORM INFRARED SPECTROSCOPY MEASUREMENTS

Self-association of alcohols; including ethanol, methanol, cyclopentanol and octanol in separate mixtures with inert solvents have been studied using FT-IR spectroscopy. Except for the band at 3640 cm–1 in the IR spectrum of the alcohols which is due to the monomer species, the presence of other bands in the region of stretching vibrational frequencies of OH (3100-3700 cm–1) are attributed to t...

Dna Code Validation Using Experimental Fluorescence Measurements and Thermodynamic Calculations

An extended ode solver for sensitivity calculations

A rcccntly published semi-implicit Rung+Kulta algorithm has been extended to compute parameter sensitivities in dynamical systems. The decomposed direct method (DDM) of sensitivity analysis results in a general and compact FORTRAN program, well-suited even for small computers. The straightforward DDM provides more accurate sensitivities than does the numerically efficient, but more involved Gre...

Thermodynamic calculations for molecules with asymmetric internal rotors. II. Application to the 1, 2-dihaloethanes

The thermodynamic properties of three halocarbon molecules relevant in atmospheric and public health applications are presented from ab initio calculations. Our technique makes use of a reaction path-like Hamiltonian to couple all the vibrational modes to a large-amplitude torsion for 1,2-difluoroethane, 1,2-dichloroethane, and 1,2-dibromoethane, each of which possesses a heavy asymmetric rotor...