文献类型：期刊文献

英文题名：Molecular dynamic simulations and DFT calculations on the effects of four inhibitors on the scaling of CaCO3 molecules

作者：Li, C.J.[1,2]; Zhang, C.Y.[1,2]; Liao, K.X.[1,2]; Zhang, W.P.[3]

机构：[1] School of Petroleum and Natural Gas Engineering, Southwest Petroleum University, Chengdu, 610500, China; [2] CNPC Key Laboratory of Oil and Gas Storage and Transportation, Southwest Petroleum University, Chengdu, 610500, China; [3] Institute of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, China

年份：2019

卷号：344

期号：1

外文期刊名：IOP Conference Series: Earth and Environmental Science

收录：EI(收录号：20200308040965)

语种：英文

外文关键词：Hydrogen bonds - Adsorption - Binding energy - Calcium carbonate - Ions - Molecular dynamics - Atoms - Calcite - Hematite

摘要：Molecular dynamic simulations and DFT (with GGA and PBE functional) calculations were used to study two effects of four inhibitors on the scaling of CaCO3. The first effect studied was the determination of the occurrence of the occupation of a position of a CaCO3 molecule by an inhibitor molecule in the scaling of pipes. This phenomenon was shown to occur by the minimum distance between the scaling surface and the free molecules (the CaCO3 or the inhibitors). The binding energy between the surfaces and free molecules showed that the intensity of adsorption of the inhibitors on the surfaces is stronger than the adsorption of CaCO3 on the surfaces. The main connection mode between the inhibitor and the surfaces is an induction force (when the molecules are adsorbed on a Fe surface) or an electrostatic force and a hydrogen bond force (when molecules are adsorbed on a Fe2O3 and a calcite surface). The second effect studied in this work was the interaction between CaCO3 molecule and the carboxyl of the inhibitor molecules. The values of the binding energy illustrate that this adsorption can occur spontaneously. The calcium ion of the CaCO3 connects to the oxygen atom of the carbonyl of the carboxyl by a coordination bond. The carbonate ion of CaCO3 connects to the hydrogen atom of the carboxyl by a hydrogen bond. ? Published under licence by IOP Publishing Ltd.