id	author	title	date	pages	extension	mime	words	sentence	flesch	summary	cache	txt
iajs-627	Mohammed, Y. I.	Molecular Dynamics Simulation of Imidazole Aqueous Solution at 298.15, 303.15 and 308.15 K	2017	9	.pdf	application/pdf	2537	89	52	RDF for all figures indicate few numbers of water molecules at a distance smaller than 3.9A0 because the steric effect of residual sides of Imidazole that prevent water from being closer to the specific interaction sites of Imidazole, the interaction N-H.…OH2 at 298.15K Figure (6) indicates high order of water molecules around acidic proton of Imidazole specially at a distance approximate to 5A0 which we can consider it as a main hydration shell at this temperature (include about45 water molecules) the sharpness of the peaks that exist in this figure is similar to that of solid state materials [10] make we propose the water molecules in these hydration shells is (bulk water) or they have semi regular lattice [11], this behavior is described as a structure making property in practical volumetric and viscometric studies[12,13], the second highest peak near 7.3A0 belong to the second hydration shell which contains 15 water molecules, the distance between first and second hydration shells is 2.3A0 correspond to the diameter of water molecule, in the site N…HOH at the same temperature as indicated in figure (7) the regulation of water molecules around 5A0 is less than that of the previous site where there is a remarkable amount of non-ordered dense water molecules contribute with ordered water molecules in this hydration shell in addition there is a second hydration shell around this site contains ordered water molecules at about 6.4A0. Abstract M D simulation of Imidazole aqueous solution at 298.15, 303.15 and 308.15 K was carried out by using OPLS force field from this simulation we calculate RDF of N-H… OH2 and N…HOH type of interactions, the results show that the hydration shell around N-H site at 5A0 decade with the increase of temperature and reformed at 10A0, so N site has two conserved hydration shells at approximate 4 and 6A0 respectively these are stable in this temperature range but the order and number of water molecules are varying with temperature specially the hydration shell at 4A0.	cache/iajs-627.pdf	txt/iajs-627.txt