Thermodynamics is an important driving factor for chemical processes and for life. Earlier work has shown that each cancer has its own molecular signaling network that supports its life cycle and that different cancers have different thermodynamic entropies characterizing their signaling networks. The respective thermodynamic entropies correlate with 5-year survival for each cancer. We now show...

The Stefan problem with Gibbs-Thomson law describes solidification phenomena for pure substances. In applications the surface energy is anisotropic leading to an anisotropic Gibbs-Thomson law. We show the existence of weak solutions to the Stefan problem with anisotropic Gibbs-Thomson law using an implicit time discretization, and variational methods in an anisotropic BV setting. Our main resul...

This paper develops a macroscopic polarization switching model which characterizes the ferroelastic switching mechanisms inherent to lead zirconate-titanate (PZT) in a manner suitable for subsequent transducer and control design. We construct Helmholtz and Gibbs energy relations at the lattice level which quantify the internal and electrostatic energy associated with 90 and 180 dipole orientati...

Objective (s): The present study aimed to assess the adsorption of fullerene C24 with Melphalan anticancer agent in a solvent phase (water) at the B3LYP/6-31G (d) theoretical level.Materials and Methods: Initially, the structures of Melphalan and fullerene complexes were optimized in four configurations. Afterwards, IR calculations and molecular orbital analysis were performed. In addition, som...

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,...

The Gibbs energy minimization encompasses active use of the chemical potentials (partial molar Gibbs energies) of the constituents of the system. Usually, these appear at their equilibrium values as a result of the minimization calculation, the mass balance constraints being the necessary subsidiary conditions. Yet, there are several such physico-chemical circumstances where the system is also ...

In this paper, the correspondence problem is solved by minimizing an energy functional using a stochastic approach. Our procedure generally follows Geman and Geman’s Gibbs sampler for Markov Random Fields (MRF). We propose a transition generator to generate and explore states. The generator allows constraints such as epipolar, uniqueness, and order to be imposed. We also propose to embed occlus...

Characterization of liquid-liquid equilibrium (LLE) in system containing ionic liquids (ILs) is important in evaluating ILs as candidates for replacing traditional extraction and separation solvents. Though an increasing amount of experimental LLE data is becoming available, comprehensive coverage of ternary liquid-phase behavior via experimental observation is impossible. Therefore, it is impo...