In the present investigation, the magnetohydrodynamic Falkner-Skan flow of tangent hyperbolic nanofluids over a stretching/shrinking wedge with variable suction, internal heat generation/absorption and chemical reaction with activation energy have been scrutinized. Nanofluid model is composed of “Brownian motion’’ and “Thermophoresis’’. Transformed non-dimensional coupled non-linear equations a...

The calculations of potential of mean force along complex chemical reactions or rare events pathways are of great interest because of their importance for many areas in chemistry, molecular biology, and material science. The major difficulty for free energy calculations comes from the great computational cost for adequate sampling of the system in high-energy regions, especially close to the re...

The dynamic properties of the title reaction calculated by classical and quantum methods show large deviations from each other, whereas for the barrierless and exothermal reaction two methods should show good agreement. In order to further investigate the reaction mechanism of the title reaction, a global PES for the electronic ground state was constructed. The energy points are calculated by t...

Questions of how the nature of a reaction coordinate that dominates the reaction ceases to exist and whether some new features emerge as an increase of total energy of systems are investigated for many degrees of freedom Hamiltonian systems. As a model system, a hydrogen atom in crossed electric and magnetic fields is scrutinized. It is shown that, when the total energy increases, the reaction ...

1. Background and purpose Recently we have studied a model [1] of lightinduced proton and electron pump in artificial reaction centers. The model contains a molecular triad, which is inserted between two (either proton or electron) reservoirs. The molecular triad transports protons (mediated by a shuttle) and electrons energetically uphill: from the lower energy reservoir to the higher energy r...

In this work, the effect of carbon dioxide partial pressure on the calcination kinetics of high purity zinc carbonate hydroxide has been studied. Non-isothermal analysis has been performed on samples at different CO2 partial pressures by TGA and DTA. It has been found that the calcination behaviour of this material corresponds to the shrinking core model and the reaction mechanism is phase boun...

An orbital energy-based reaction analysis theory is presented as an extension of the orbital-based conceptual density functional theory. In the orbital energy-based theory, the orbitals contributing to reactions are interpreted to be valence orbitals giving the largest orbital energy variation from reactants to products. Reactions are taken to be electron transfer-driven when they provide small...

qct calculations were performed to study the behavior of energized nh2oh formed by association collision of nh2 radical with oh radical. a potential energy surface that describes the behavior of the title reaction has been constructed by interpolation of ab initio data. h2o, hon, hno, nh3, o, h2no, cis or trans-honh, and h products and two vibrationally energized nh2oh and nh3o adducts were obs...

To prevent side effects of excessive accumulation of iron in the body, chelation therapy is recommended in transfusion-dependent patients. The reaction between deferiprone and iron to form a complex red substance can be described as 3 molecules of the chelator, deferiprone, reacting with a molecule of iron. However, the actual mechanism of the deferiprone-iron binding reaction is not well under...

The experimental angular distributions for the reaction F(p, a)'"O(g.s.) at incident energies of 250, 350 and 450 keV below the Coulomb barrier are analyzed with the finite-range distorted wave Born approximation formalism including both the direct and exchange processes. In order to treat in a consiste~t way the reaction mechanism of the reaction of the 'F(p, a)0(g.s.) at keV and MeV energy ra...