the reaction of ch₃nh₂ with o₂ on the singlet potential energy surfaces (pes) was carried out using the b3lyp, ccsd(t) and g3b3 theoretical approaches along with 6-311++g(3df,3pd) basis set. the suggested mechanism for the title reaction consists of one pre-reactive complex. from the pre-reactive complex, nine types of products, ch2nh+h2o2, ch3nh+ooh, nh2cho+h2o, ch2nho+h2o, nh3+hcooh, ch2nh+h2...

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...

In recent work, thermal energy gaps. AE, it °PUPS gas, Ana; Gibbs free energy gaps, AG.,, between singlet(s) and triplet 0) states of 5.12C3H2C, I m (4 N. P. As and Sb) were calculated and compared with thoseanalogues. MC2113C, (M= CIL N. P. As and Sb) at B3LYIE6-311-NG" level of theory. Our itself showedthat Gibbs free energy gaps. AG, for l uu and 1 p are less than IS and I's, respectively. I...

In this brief note, we compare two frameworks for characterizing possible operations in quantum thermodynamics. One framework considers Thermal Operations—unitaries which conserve energy. The other framework considers all maps which preserve the Gibbs state at a given temperature. Thermal Operations preserve the Gibbs state; hence a natural question which arises is whether the two frameworks ar...

The thermodynamic functions such as enthalpy (H), Gibbs free energy (G) and entropy (S) of Serineand Threonine amino acids were theoretically studied at different condition (solvents andtemperatures) by using Gussian o3, software. First, the structural optimization of isolated Serine andThreonine were done in the gas phase by using the Hartree-Fock (HF) level of theory with 3-21G, 6-31G and 6-3...

The thermodynamic functions such as enthalpy, H°, Gibbs free energy, G°, and entropy, S°, of Arginine and Lysine amino acids were theoretically studied at different polar solvents by using ²Gaussian o3², software. First, the structural optimization of isolated Arginine and Lysine were done in the gas phase by applying the Density Functional Theory (B3LYP) level ...

Chemical denaturation and thermal denaturation of13-lactoglobulin A (f3 — lgA) in the absenceand presence of various concentrations sugar osmolytes and polyols were measured bymonitoring changes in the absorption coefficients at pH 2.0. It has been observed that AGD°(H20), (Gibbs free energy change in absence of denaturant at 25 °C) of f3-1gA in the presenceof 10% (w/v) Trehalose, Sucrose, Sorb...

We show how the variational principle for Gibbs States (which says that for the d{ dimensional cubic lattice, the set of translation invariant Gibbs States is the same as the set of translation invariant measures which maximize entropy minus energy and moreover that this quantity corresponds to the pressure) fails for nearest neighbor nite state statistical mechanical systems on the homogeneous...

The present work analyzes the foundations of Gibbs’ thermodynamic equilibrium theory, with the general aim of understanding how the Second Law—as formulated by Clausius in 1865—has been embodied into Gibbs’ formal system and extended to processes involving chemical reactions. We show that Gibbs’ principle of maximal entropy (and minimal energy) is the implicit expression of Clausius’ Second Law...