Prigogine's Principle of Minimum Entropy Production'', as well as the complementary maximum entropy production principle were examined from a more basic point of view. Two theorems are provided: absolute maximum entropy configurations can be considered to ...

A method of statistical estimation is applied to the problem of evaluating the absolute entropy of internal rotation in a molecule with two torsional degrees of freedom. The configurational part of the entropy is obtained as that of the joint probability density of an arbitrary form represented by a two-dimensional ...

We develop a general minimally coupled subspace approach (MCSA) to compute absolute entropies of macromolecules, such as proteins, from computer generated canonical ensembles. Our approach overcomes limitations of current estimates such as the quasi-harmonic approximation which neglects non-linear and higher-order correlations as well as multi-minima ...

Simulations of the residual configurational entropy of a protein in the native state suggest that it is nearly an order of magnitude larger than the entropy of denaturation. The implications of this result are discussed.

We present experimental evidence for increased local entropy in a high-molecular weight polymer upon blend formation with a second, higher Tg polymer. Direct spectroscopic observation of conformational dynamics at or slightly above Tg by 2D solid-state NMR reveals an increase in the absolute configurational entropy ...

A common assumption in the glass science community is that the entropy of a glass can be calculated by integration of measured heat capacity curves through the glass transition. Such integration assumes that glass is an equilibrium material and that the glass transition is a reversible process. However, as a nonequilibrium and nonergodic material, the equations from ...

The new entropy concept for the collective magnetic equilibria is applied to the description of the states of a tokamak subject to ohmic and auxiliary heating. The condition for the existence of steady state plasma states with vanishing entropy production...

The convergence properties of the absolute single-molecule configurational entropy and the correction terms used to estimate it are investigated using microsecond molecular dynamics simulation of a peptide test system and an improved methodology. The results are compared with previous applications for systems of diverse chemical ...

A method is presented for extracting the configurational entropy of solute molecules from molecular dynamics simulations, in which the entropy is computed as an expansion of multidimensional mutual information terms, which account for correlated motions among the various internal degrees of freedom of the molecule. The mutual ...

Nuclear ferromagnetic ordering in silver, caused by the antiferromagnetic Ruderman-Kittel interactions, was observed at negative absolute temperatures T > [minus]1.9 nK. The ordered states, reached by adiabatic demagnetization after population inversion at initial entropies S < S[sub c] = 0.82Rln2, are described by a saturation of susceptibility to ...

Configurational and thermal entropy yield identical numerical values for [delta]S only when the system's "dimensionless" energy gaps ([[delta] [epsilon

We establish the general relationship between the configurational entropy and heat capacity in a supercooled liquid within the framework of equilibrium statistical mechanics. The relationship shows that the configurational entropy is different from the entropy obtained by the integration of the ...

... with μ the chemical potential for vacancy diffusion. The Helmholtz free energy � , specific entropy η , and absolute temperature θ are related by ...

Our model of holographic Universe [1] explains the surprising property of quantum entanglement and reveals its biological implications. The suggested holographic mechanism handles 2D slices of the physical world as a whole. Fitting this simple holistic process in the Procrustean bed of individual particles interactions leads to intricacies of quantum theory with an unintelligible protrusion of ...

The hypothetical scanning (HS) method is a general approach for calculating the absolute entropy and free energy by analyzing Boltzmann samples obtained by Monte Carlo (MC) or molecular dynamics techniques. With HS applied to a fluid, each configuration i of the sample is reconstructed by adding its atoms gradually to the initially ...

The Distance Constraint Model (DCM) describes protein thermodynamics at a coarse-grained level based on a Free Energy Decomposition (FED) that assigns energy and entropy contributions to specific molecular interactions. Application of constraint theory accounts for non-additivity in conformational entropy so that the total free energy of a system can be ...

Estimation of the energy from a given Boltzmann sample is straightforward since one just has to average the contribution of the individual configurations. On the other hand, calculation of the absolute entropy, S (hence the absolute free energy F) is difficult because it depends on the entire (unknown) ensemble. We ...

Entropy production and Onsager symmetry in neoclassical transport processes of magnetically confined plasmas are studied in detail for general toroidal systems including nonaxisymmetric configurations. We find that the flux surface average of the entropy ...

The magnetic properties of high-entropy alloys based on equimolar FeCoCrNi were investigated using vibrating sample magnetometry to determine their usefulness in high-temperature magnetic applications. Nuclear resonant inelastic x-ray scattering measurements were performed to evaluate the vibrational entropy of the 57Fe atoms and to infer chemical order. ...

Page 1. Investigation of the correlation between structural relaxation time and configurational entropy under high pressure in a chlorinated biphenyl ...

... Title : Investigation of the Correlation Between Structural Relaxation Time and Configurational Entropy under High Pressure in a Chlorinated ...

... and naval science, operational warfare ... Complexity in Natural, Artificial and ... MECHANICS, SOCIAL SCIENCES, CONFIGURATIONS, MEMORY ...

... Descriptors : , GLYCOSIDES, GLYCOSIDES, GLUCOSE, MOLECULAR ISOMERISM, MOLECULAR ROTATION, INFRARED SPECTRA, VISIBLE ...