Using Gaussian 03, software the thermodynamic functions such as Gibbs free energy, G, Enthalpy, H, and Entropy, S, of Alanine and Valine amino acids were theoretically studied at different solvents. First, the Density Functional Theory (B3LYP) level with 3-21G, 6-31G and 6-31+G basis sets were employed to optimization of isolated Alanine and Valine amino acids in the gas phase. Moreover, Vib...

The temperature dependence of the open-circuit potential of lithium half-cells was measured for electrodes of carbon materials having different amounts of structural disorder. The entropy of lithium intercalation, DS , and enthalpy of intercalation, DH , were determined over a broad range of lithium concentrations. For the disordered carbons, DS is small. For graphite, an initially large DS dec...

the second law of thermodynamic (entropy principle) is of special theo-philosophical importance. it seems that this law, which is renowned as “the death of software design” and despite the order in the world, is like an incompatible universal. this article examines the concept of entropy in the three temperature, statistic, and information applications and addresses the contradiction of the sec...

In this paper we introduce the concept of entropy operator for continuous systems of finite topological entropy. It is shown that it generates the Kolmogorov entropy as a special case. If $phi$ is invertible then the entropy operator is bounded with the topological entropy of $phi$ as its norm.

In the modeling of solids the free energy, the energy, and the entropy play a central role. We show that the free entropy, which is defined as the negative of the free energy divided by the temperature, is similarly important. The derivatives of the free energy are suitable thermodynamical driving forces for reversible (i.e. Hamiltonian) parts of the dynamics, while for the dissipative parts th...

Abstract: Burg’s entropy plays an important role in this age of information euphoria, particularly in understanding the emergent behavior of a complex system such as statistical mechanics. For discrete or continuous variable, maximization of Burg’s Entropy subject to its only natural and mean constraint always provide us a positive density function though the Entropy is always negative. On the ...

(-)-Sparteine and TMEDA dramatically lower both enthalpy and entropy of activation for the barrier to enantiomerization of N-Boc-2-lithiopyrrolidine in diethyl ether, whereas N,N'-diisopropylbispidine has little effect; the entropy of activation for enantiomerization is zero in the presence of TMEDA and slightly negative in the presence of sparteine; these data suggest a subtle change in mechan...

This paper studies the notion of computational entropy. Using techniques from convex optimization, we investigate the following problems: 1. Can we derandomize the computational entropy? More precisely, for the computational entropy, what is the real difference in security defined using the three important classes of circuits: deterministic boolean, deterministic real valued, or (the most power...

Information-theoretic aspects of quantum inseparability of mixed states are investigated in terms of the α-entropy inequalities and teleportation fidelity. Inseparability of mixed states is defined and a complete characterization of the inseparable 2 × 2 systems with maximally disordered subsystems is presented within the Hilbert-Schmidt space formalism. A connection between teleportation and n...

A study of the magnetocaloric properties of manganites with ferromagnetic and chargeordering states is presented. Under the application of a magnetic field in the vicinity of the paramagnetic-ferromagnetic and paramagnetic-charge order transitions large changes of the magnetic entropy are found, negative or positive, respectively. The physical mechanisms that contribute to the magnetic entropy ...