Titanium bonding parameters

In 2001, van Duin (Van Duin et al, 2001) proposed a technique of reaction force field, this method was applied to carbohydrates, the geometry data of compounds from simulation are consistent with the literature well, and the bond parameters agree to the results of quantum chemistry, but the calculation time is much less than the time required for quantum chemical calculations. Subsequently, researchers come to realize the advantages of the reaction force field method compared with quantum chemistry and electrostatic force field methods. Reaction force field parameters that are suitable for other materials have gradually been developed, such as silicon oxide, platinum, and titanium. The reaction force field parameters are theoretically universal and general. When Kim et al (2013) studied the interaction between the titanium oxide and water, sodium ions, chloride ions, methanol, and formic acid and other substances, the interaction parameter of Cl/O/H and Na/O/H is from the hteratures of different systems. 

Schrevelius asserts that in terms of the law of Vegard (1917) determining the lattice parameter a, we can derive the formula for a solid solution which is an abrasive material, e.g., (Ti0.oo6Al0.994.)203. Exactly the same can be done by an accurate measurement of hardness. Since all bauxite synthesized alumina contain up to some 3% Ti02, it is important to determine how much titanium is contained in the solid solution of the abrasive and how much is bonded into a soft aluminate CaO 6 [(Al, Ti)203] or is exuded as free rutile Ti02. 

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