1,721,029 research outputs found
How to make the iron-oxo group an effective catalyst in the oxidation of C-H bonds and H2O
No full textHow to make the iron-oxo group an effective catalyst in the oxidation of C-H bonds and water
No full textReactivity of a Gold-Aluminyl Complex with Carbon Dioxide: A Nucleophilic Gold?
No full textA gold-aluminyl complex has been recently reported to feature an unconventional gold nucleophilic center, which was revealed through reactivity with carbon dioxide leading to the Au-CO2 coordination mode. In this work, we computationally investigate the reaction mechanism, which is found to be cooperative, with the gold-aluminum bond being the actual nucleophile and Al also behaving as electrophile. The Au-Al bond is shown to be mainly of an electron-sharing nature, with the two metal fragments displaying a diradical-like reactivity with CO2
Neutron generation via the mechanism adsorption of pressurized deuterium on an electron deficient titanium matrix. An MD-DFT combined analysis on the mechanism of the Ti-D bond formation
No full textIn the present paper the mechanism behind the neutron generation experiment in titanium lattice alloyed with deuterium atoms is investigated via both a static Density Functional Theory and a Molecular Dynamics approach. In particular, the hypothesized formation of a three-centre-two-electrons (3c-2e) bond, which is typical of electron-deficient species alloyed with H and its heavy isotopes (D, T), is investigated. In the context of the static analysis, a two-fold approach is taken into account, i.e., a cluster one to describe the bonding environment and the nature of the orbitals involved in such a bond, and a periodic one through which the occurrence of this peculiar feature is investigated as a function of deuterium atom concentrations in the Ti lattice. The octahedral subcell is found to be the most suitable site for the formation of this bond. A saturation value of two deuterium atoms for the 3c-2e bond per octahedral/tetrahedral subcell is also reported. Molecular Dynamics analysis performed at ordinary T by means of a Nose thermostat reveals the possibility for two deuterium atoms to occupy at the same time the T-d and the O-h site of vicinal subcells
Study on the Phenomenon Reported “Neutron Generation at Room Temperature in a Cylinder Packed with Titanium Shavings and Pressurized Deuterium Gas” (3)
No full textIn this paper, the authors have intended to ascertain the driving force for an adsorbed deuterium atom or a deuteron to collide in titanium crystal. Recent simulation analysis results, related to the predicted cluster or cell models of deuterium atoms adsorbed in titanium crystal, together with the related calculations by Coulomb formula and Yukawa formula were investigated. Coulomb force working between deuteron–deuteron (d–d) particles is compared with the nuclear force working between them. The change of the force to each of them is evaluated in accordance with the distance between them, near the surface of the atomic nucleus. Taking into account the results of previous studies, it seems that nuclear fusion will occur occasionally without adding any specified energy.
We think that there is a possibility of a collision of free deuterons through the medium of a negative charge in a deuterium atom in ligancy 2. On the other hand, we think that if a suitable amount of energy, which is far smaller than that of high temperature nuclear fusion, such as the irradiation of the alternative electromagnetic wave, for example, is supplied to adsorbed deuterium atoms and desorbed deuterons in the titanium (Ti) shavings packed in the experimental cylinder under a pressurized or evacuation condition with a suitable temperature rise, then there also will be a higher probability of nuclear fusion being achieved
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