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The anomalous structure and related properties of liquid KPb alloy are presented through an ab initio evaluated ordering potential as a function of concentration. It appears that considerable ordering occurs and it maximizes at the stoichiometric composition (ck∼0.5). We then use the model to obtain the Bhatia-Thornton(BT) structure factors at different compositions (ck=0.1,0.3,0.5 and 0.8). The calculations...
The neutron diffraction data analysis of deuterated liquid 2-propanol at room temperature to define its molecular conformation is presented. 2-Propanol being a large molecule with twelve atomic sites, the conformation analysis is tricky and an improved method of data analysis is given. The intermolecular structural correlations, i.e., hydrogen-bonded liquid structure, can be modelled accurately to...
An analysis of neutron diffraction data of liquid deuterated 1-propanol at room temperature to extract its molecular conformation is presented. Being a big molecule with twelve atomic sites, the analysis is tricky and needs careful consideration. The resulting molecular parameters are compared with electron diffraction (gas phase), X-ray diffraction (liquid phase) and MD simulation results. Information...
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