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The combustible ice Quantum chemical research

Author: ZhuShouXiang
Tutor: WangYiBo
School: Guizhou University
Course: Inorganic Chemistry
Keywords: Combustible ice Intermolecular interactions Ab initio Density functional theory
CLC: P744.4
Type: Master's thesis
Year: 2009
Downloads: 104
Quote: 0
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Abstract


With the growing shortage of energy, the development and utilization of new energy has been in many countries on the development of strategic location. Combustible ice since the 1970s, was found in the depths of the ocean and tundra, its pollution, large reserves are highly valued. However, if the exploitation of combustible ice carelessly, can easily lead to the damage of its mines, large leakage of methane gas into the atmosphere. In the cause of the greenhouse effect, the role played by methane than carbon dioxide is 10 to 20 times, shows that combustible ice is also a dangerous energy. Therefore, do adequate research before its development and utilization is necessary. The combustible ice has made some progress, many structures have been confirmed by X-Ray, Raman, NMR experiments on the combustible ice formation temperature, pressure also done a lot of research work in theoretical aspects expand the research. However, the combustible ice structural unit (H 2 O) n with CH of 4 the law of interaction is not yet clear, the unit stability pending explore. The papers on the basis of the experimental research of Jeffrey et al, the choice of the five units in the combustible ice three structures S Ⅰ and S Ⅱ, SH, and the use of quantum chemical methods in-depth study their interaction law. The main content is divided into two parts: the first part, PBE functionals combined 6-31 G (d, p) basis set, combustible ice unit to optimize the structure of their balance and stability, and structure analysis comparing ; second part, second order perturbation theory methods, under in MP2/aug-cc-pVTZ the level, with the base function superposition error BSSE completely corrected methods CP (Counterpoise), its binding energy is calculated, and exploration of combustible ice unit stability law. The results showed that: the combustible ice structure unit (H 2 O) n CH 4 has strong interaction binding energy -3.04 ~ -4.75Kcal/mol, which is about the same level of a pair of H 2 O ... CH 4 combination of (-0.53 kcal / mol,) 6 to 9 times; considering the unit (H 2 O) n H 2 O molecules total binding energy average contribution and (H 2 O) n ... CH 4 of the binding energy, to calculate the stability of the stabilization energy, thus deriving the structural unit of the combustible ice turn 5 12 6 2 (H 2 O) 24 ... CH 4 > 5 12 (H 2 O) 20 ... CH 4 > 5 12 6 4 (H 2 O) 28 ... CH 4 > 5 12 6 < sup> 8 (H 2 O) 36 ... CH 4 .

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