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This thesis is devoted to the study of screening and polarisation effects in a quantum plasma of electrons and protons, when the system is close to a dilute gas of hydrogen atoms. This atomic phase is obtained by considering a coupled low-density and low-t ...
It is shown that a strong but diffuse dielectric anomaly, commonly expected only in disordered ferroelectrics, may be inherent in strained and defect-free perovskite ferroelectric thin films. The origin of this unusual anomaly, which was never predicted fo ...
The novel fast-growth or multiple steering mol. dynamics (MSMD) technique has been recently developed by Jarzynski to calc. free energy profiles along general transformation pathways (Phys. Rev. Lett. 1997, 78, 2690-2693; Phys. Rev. E 1997, 56, 5018-5035). ...
The Bases of Chemical Thermodynamics: Volume 2 In this volume (volume 2), the tools necessary to study and understand systems in which chemical reactions can take place are developed. The variables of reaction are the keys to this understanding. Criteria f ...
The free energy of mixing during cure has been modeled for different blends of linear unsaturated polyester, styrene and allyl ether functional hyperbranched polymers. The molecular weight of the blend components has been implemented as measured by gel per ...
The Bases of Chemical Thermodynamics: Volume 1 In this volume (volume 1), the fundamental aspects of thermodynamics are presented. The first and second laws of thermodynamics are illustrated. The need to define thermodynamic temperature and the nature of e ...
We derived an expression that enables the accurate estn. of equil. properties using non-Hamiltonian dynamics. The major advantage of our scheme is that a time av. over a single non-Hamiltonian trajectory can be employed instead of an ensemble av. Hence, it ...
A crit. evaluation of published paraffin hydroconversion data shows that MEL-type zeolites preferentially hydrocrack paraffins where two Me groups are sepd. by a methylene group, whereas MFI-type zeolites prefer paraffins with geminal Me groups (preferably ...
In this paper, we present different solutions for improving spline-based snakes. First, we demonstrate their minimum curvature interpolation property, and use it as an argument to get rid of the explicit smoothness constraint. We also propose a new externa ...
"The optimal control of infinitesimal flow disturbances experiencing the largest transient gain over a fixed time span, commonly termed ""optimal perturbations,"" is undertaken using a variational technique in two- and three-dimensional boundary layer flow ...