The interaction of Fe2+ ion with Pyrazole was theoretically studied by Gussian 03, software at HF/(LanL2DZ+6-31G) and HF/ (LanL2DZ+6-31G (d)) levels in gas phase and solution. In this study acompartion between optimized structures of Pyrazole molecule in aspect of thermodynamicparameters such as enthalpy (H°), Gibbs free energy (G°) and entropy (S°) in presence of metallic ion(Fe2+), was perfor...

Theoretical approaches to the thermochemistry of silicate anions have so far focused on gas-phase molecular orbital and density functional theory (DFT) calculations. These calculations predict that in the presence of hydroxide ligands the most stable singly charged anion of the silicic acid H4SiO4 is the five-coordinated anion H5SiO5 . However, experimental evidence from in situ nuclear magneti...

1. The Physics of Information 2 2. Thermodynamics 4 2.1. The laws 5 2.2. Free energy 8 3. Statistical mechanics 9 3.1. Definitions and postulates 10 3.2. Counting microstates for a system of magnetic spins 11 3.3. The Maxwell-Boltzmann-Gibbs distribution 12 3.4. Free energy revisited 13 3.5. Gibbs entropy 13 4. Nonlinear dynamics 15 4.1. The ergodic hypothesis 16 4.2. Chaos and limits to predic...

Ab initio and DFT methods have been used to study the seven tautomeric forms of 5-methylcytosine molecule.The related tautomer in gas phase have been studied at HF/6-31G, HF/6-31G* and B3LYP/6-31G* levels oftheory. The structures,enthalpies,entropies,Gibbs free energies,relative tautomerization energies of tautomersand tautomeric equilibrium constants were compared and analyzed along with full ...

In this study, computational synthesis of carbon nanostructures' derivatives with TATB or 2,4,6-triamino-1,3,5- trinitrobenzene , which is an energetic substance in the temperature range of 300-400 K were evaluated by density functional theory method. In this regard, at the outset, the substances in the both sides of intended reactions for forming the desired products were optimized geometrical...

The, submaximal, thermodynamic efficiency of aerobic microbial growth depends on whether no consumption / production of 02, or no carbon product other than biomass, is admitted into the assimilation equation. When the growth substrate has a low degree of reduction, the former efficiency approaches 22 % whilst the latter approaches 54 %. Expectations for maximal growth rate at optimum efficiency...

The thermodynamic quantities of Lennard-Jones gases, evaluated till the fourth virial coefficient, are investigated for an isobaric process. A partition function in the T -P grand canonical ensemble Y (T,P,N) may be defined by the Laplace transform of the partition function Z(T,V,N) in the canonical ensemble. The Gibbs free energy is related with Y (T,P,N) by the Legendre transformation G(T,P,N...

Computing phase diagrams of model systems is an essential part of computational condensed matter physics. In this paper, we discuss in detail the interface pinning (IP) method for calculation of the Gibbs free energy difference between a solid and a liquid. This is done in a single equilibrium simulation by applying a harmonic field that biases the system towards two-phase configurations. The G...

1. The Physics of Information 2 2. Thermodynamics 4 2.1. The laws 5 2.2. Free energy 8 3. Statistical mechanics 9 3.1. Definitions and postulates 10 3.2. Counting microstates for a system of magnetic spins 11 3.3. The Maxwell-Boltzmann-Gibbs distribution 12 3.4. Free energy revisited 13 3.5. Gibbs entropy 13 4. Nonlinear dynamics 15 4.1. The ergodic hypothesis 16 4.2. Chaos and limits to predic...