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Zhang Y.,Nanjing University of Technology | Tang Y.,Nanjing University of Technology | Xu J.,Nanjing University of Technology | Zhang D.,Nanjing University of Technology | And 3 more authors.
Journal of Solid State Chemistry | Year: 2015

Abstract The influence of polyepoxysuccinic acid (PESA) on the phase composition and crystal morphology of calcium oxalate was investigated in this paper. It was found that the presence of PESA inhibited the growth of the monoclinic calcium oxalate monohydrate (COM) crystal and promoted the nucleation of the tetragonal calcium oxalate dihydrate (COD). In addition, with the increase in PESA concentration, the aggregation of COD crystals was reduced but the particle size was increased. Under the conditions of low calcium-to-oxalate ratio and high CaOx concentration, PESA could not effectively stabilize the formation of COD. Based on molecular dynamic simulations, the adsorption of PESA on CaOx crystal faces was confirmed. © 2015 Elsevier Inc. Source


Tang Y.,Nanjing University of Technology | Cao Z.,Nanjing University of Technology | Xu J.,Nanjing University of Technology | Cang H.,Yancheng Institute of Technology | And 2 more authors.
Corrosion Science | Year: 2014

Layered titanates as inhibitor nanocontainers were studied in this paper. Pyridine as a typical inhibitor was introduced into the titanate matrices and its extraction from the matrices was studied. The results show that the increase of pH of media favors the extraction of pyridine from the matrices. The layered structure of titanate containers remains stable after both introduction and extraction of pyridine. Additionally, corrosion inhibition measurements also confirm the effective release of pyridine from the titanate nanocontainers. © 2014 Elsevier Ltd. Source


Cao Z.,Nanjing University of Technology | Tang Y.,Nanjing University of Technology | Cang H.,Yancheng Institute of Technology | Xu J.,Nanjing University of Technology | And 2 more authors.
Corrosion Science | Year: 2014

In this paper, the adsorption behavior and inhibition mechanism of 2-aminomethyl benzimidazole (ABI), bis(2-benzimidazolylmethyl) amine (BBIA) and tri-(2-benzimidazolylmethyl) amine (TBIA) on the surface of mild steel were studied by quantum chemical calculations and molecular dynamics (MD) simulations. It was found that the three molecules show the similar ability to donate electrons while the difference in inhibition performance should mainly be attributed to the difference in accepting electrons. MD simulations show that steric effect between the benzimidazole segments significantly affects the adsorptive configurations of the molecules on Fe (100) surface. © 2014 Elsevier Ltd. Source


Tang Y.,Nanjing University of Technology | Zhang F.,Nanjing University of Technology | Cao Z.,Nanjing University of Technology | Jing W.,State Key Laboratory of Material Oriented Chemical Engineering | And 2 more authors.
Journal of Colloid and Interface Science | Year: 2012

The effects of sulfate and BHTPMP (Bis (hexamethylene) triaminepentakis (methylene phosphonic acid)) on the crystallization rate, phase composition and morphology of calcium carbonate have been studied. It was observed that sulfate reduces the nucleation rate and favors the formation of aragonite form in the calcium carbonate precipitate. Moreover, in the presence of sulfate the rhombohedral morphology of the calcite crystals is modified, and during the formation of calcite, the development of {1. 0. 4} faces are more significantly prohibited than {1. 1. 0} faces. In the presence of sulfate together with BHTPMP, the crystallization process is inhibited and the modified morphology and the dominant calcite form are observed in the solid. The results from molecular dynamics simulations show the more strong combination of sulfate with calcite surface, in particular the {1. 0. 4} face, in comparison with the aragonite surface. The strong interaction of BHTPMP with sulfate and the aragonite surface favors the formation of the dominant calcite phase in the precipitate. © 2012 Elsevier Inc.. Source


Zhang F.,Nanjing University of Technology | Tang Y.,Nanjing University of Technology | Cao Z.,Nanjing University of Technology | Jing W.,State Key Laboratory of Material Oriented Chemical Engineering | And 3 more authors.
Corrosion Science | Year: 2012

Inhibition performance of 2-(4-pyridyl)-benzimidazole (PBI) against corrosion of mild steel in 1.0. M HCl was investigated by weight loss and electrochemical measurements. The inhibition efficiency increased with increasing inhibitor's concentration, but decreased with the increase in temperature and concentration of the acid. The theoretical results from DFT and MD simulations reveal that adsorption of PBI depends on the formation of coordinative bonds between PBI molecule and iron surface, and the binding energy between PBI molecule and iron surface is the highest among the three studied compounds. © 2012 Elsevier Ltd. Source

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