Simulation of the relationship between calcium carbonate fouling and corrosion of iron surface

[1]  Qingrui Zhang,et al.  Enhancing CaO2 fenton-like process by Fe(II)-oxalic acid complexation for organic wastewater treatment. , 2019, Water research.

[2]  Xianliang Meng,et al.  Oxidation behavior of the supercritical water on the ternary Ni-W-P coating , 2019, Chemical Engineering Journal.

[3]  Cheng Yanhai,et al.  The effect of PTFE addition on mechanical and anti-corrosion properties of coating of heat exchangers , 2019, Materials Research Express.

[4]  Xianliang Meng,et al.  Investigation on the mechanical performance of the electroless Ni–W–P coating based on fractal theory , 2019, Surface Topography: Metrology and Properties.

[5]  Shizhe Feng,et al.  Experimental study on corrosion-fouling relationship of Ni-W-P composite coating surface of heat exchanger , 2019, Surface Topography: Metrology and Properties.

[6]  W. Goddard,et al.  Effect of Co doping on mechanism and kinetics of ammonia synthesis on Fe(1 1 1) surface , 2019, Journal of Catalysis.

[7]  G. Drazer,et al.  Dynamic Effects on the Mobilization of a Deposited Nanoparticle by a Moving Liquid-Liquid Interface. , 2018, Physical review letters.

[8]  Yujun Wang,et al.  Molecular dynamics simulation of the aggregation phenomenon in the late stages of silica materials preparation , 2018, Chemical Engineering Science.

[9]  E. Ebenso,et al.  Molecular dynamics and Monte Carlo simulations as powerful tools for study of interfacial adsorption behavior of corrosion inhibitors in aqueous phase: A review , 2018, Journal of Molecular Liquids.

[10]  D. Hui,et al.  Nano-engineering of construction materials using molecular dynamics simulations: Prospects and challenges , 2018, Composites Part B: Engineering.

[11]  A. Samin,et al.  A computational thermodynamic and kinetic study of chlorine binding to the Zr(0001) surface , 2018 .

[12]  Roderick Melnik,et al.  Influence of Mg2+, SO42− and Na+ ions of sea water in crude oil recovery: DFT and ab initio molecular dynamics simulations , 2018 .

[13]  B. Moghtaderi,et al.  The thermal conductivity decomposition of calcite calculated by molecular dynamics simulation , 2018 .

[14]  Ritu Gupta,et al.  Electrophilic fluorination of α-Fe2O3 nanostructures and influence on magnetic properties , 2017 .

[15]  S. Köppen,et al.  Creation of models and parametrization of a classical force field for amorphous Al2O3/water interfaces based on Density Functional Theory , 2017 .

[16]  Yan Song,et al.  Adsorption properties of oxygen atom on the surface of Ti2AlNb by first principles calculations , 2017 .

[17]  Yujun Wang,et al.  Molecular dynamics simulations of stability at the early stages of silica materials preparation , 2017 .

[18]  H. Khan,et al.  Transport of corrosion products in the steam-water cycle of supercritical power plant , 2017 .

[19]  Jianguo Wang,et al.  Reaction of CO, H2O, H2 and CO2 on the clean as well as O, OH and H precovered Fe(100) and Fe(111) surfaces , 2017 .

[20]  N. C. Murmu,et al.  Evaluating electronic structure of quinazolinone and pyrimidinone molecules for its corrosion inhibition effectiveness on target specific mild steel in the acidic medium: A combined DFT and MD simulation study , 2016 .

[21]  Yi-Chun Hsieh,et al.  First-Principles Design of Iron-Based Active Catalysts for Adsorption and Dehydrogenation of H2O Molecule on Fe(111), W@Fe(111), and W2@Fe(111) Surfaces , 2016 .

[22]  S. Kaya,et al.  Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches , 2016 .

[23]  Naiqiang Zhang,et al.  Effect of oxygenated treatment on corrosion of the whole steam–water system in supercritical power plant , 2016 .

[24]  I. Obot,et al.  Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview , 2015 .

[25]  N. C. Murmu,et al.  Density functional theory and molecular dynamics simulation study on corrosion inhibition performance of mild steel by mercapto-quinoline Schiff base corrosion inhibitor , 2015 .

[26]  Zhencai Zhu,et al.  Experimental study on the anti-fouling effects of Ni–Cu–P-PTFE deposit surface of heat exchangers , 2014 .

[27]  Y. Li,et al.  Synthesis, optical and magnetic properties of α-Fe2O3 nanoparticles with various shapes , 2013 .

[28]  J. L. Peña,et al.  Effects in the solubility of CaCO3: Experimental study and model description , 2012 .

[29]  Feng Lijuan,et al.  Experimental and theoretical studies for corrosion inhibition of carbon steel by imidazoline derivative in 5% NaCl saturated Ca(OH)2 solution , 2011 .

[30]  Jee-Gong Chang,et al.  Adsorption and Dissociation of N2O Molecule on Fe (111) surface: A DFT Study. , 2011 .

[31]  L. Tijing,et al.  Mitigation of scaling in heat exchangers by physical water treatment using zinc and tourmaline , 2011 .

[32]  A. Zaoui,et al.  High-pressure structural phase transitions and mechanical properties of calcite rock , 2011 .

[33]  Xiaochuan Duan,et al.  Hematite (alpha-Fe2O3) with various morphologies: ionic liquid-assisted synthesis, formation mechanism, and properties. , 2009, ACS nano.

[34]  Wei Liu,et al.  Calculation of the surface energy of bcc-metals with the empirical electron theory , 2009 .

[35]  Y. Liu,et al.  Phenyl-substituted amino thiadiazoles as corrosion inhibitors for copper in 0.5 M H2SO4 , 2009 .

[36]  Liu Fengbin,et al.  First principles study of H 2 O molecule adsorption on Fe（100）, Fe（110） and Fe（111） surfaces , 2009 .

[37]  V. Kichigin,et al.  Electrochemical study of calcium carbonate deposition on iron. Effect of the anion , 2009 .

[38]  Xiaoyan Ma,et al.  Initial stages of H2O adsorption and hydroxylation of Fe-terminated α-Fe2O3(0 0 0 1) surface , 2007 .

[39]  H. Möller.  The influence of Mg2+on the formation of calcareous deposits on a freely corroding low carbon steel in seawater , 2007 .

[40]  G. Ehrlich,et al.  Jump processes in surface diffusion , 2007 .

[41]  Adam Kiejna,et al.  Structural, electronic, and magnetic properties of bcc iron surfaces , 2007 .

[42]  N. Papanicolaou,et al.  Embedded-atom potential for Fe and its application to self-diffusion on Fe(1 0 0) , 2006 .

[43]  S. Satoh,et al.  Theoretical study of NH3 adsorption on Fe(110) and Fe(111) surfaces. , 2006, The journal of physical chemistry. B.

[44]  Jianguo Wang,et al.  Density functional theory study of CO adsorption on the Fe(111) surface , 2004 .

[45]  S. Khanna,et al.  Novel mechanism for oxidation of CO by Fe2O3 clusters , 2004 .

[46]  Adam Kiejna,et al.  Calculation of surface properties of bcc iron , 2004 .

[47]  C. Braham,et al.  Anti-scaling properties of copper. , 2002 .

[48]  I. Snook,et al.  Density functional theory study of the relaxation and energy of iron surfaces , 2002 .

[49]  W. Chien,et al.  Effects of operating variables on the induction period of CaCl2–Na2CO3 system , 2002 .

[50]  W. Ranke,et al.  Surface chemistry and catalysis on well-defined epitaxial iron-oxide layers , 2002 .

[51]  P. Simon,et al.  INFLUENCE OF ZN(II) ON THE CRYSTALLISATION OF CALCIUM CARBONATE APPLICATION TO SCALING MECHANISMS , 1999 .

[52]  J. Rieger,et al.  Molecular dynamics simulations of the incrustation inhibition by polymeric additives , 1999 .

[53]  M. Scheffler,et al.  The hematite (Alpha-Fe_2O_3)(0001) surface: Evidence for domains of distinct chemistry , 1998, cond-mat/9807202.

[54]  P. Simon,et al.  Effects of iron and manganese on the scaling potentiality of water , 1998 .

[55]  S. Mubenga,et al.  Scale reduction and scale modification effects induced by Zn and other metal species in physical water treatment , 1998 .

[56]  J. Katz,et al.  Calcite growth inhibition by iron , 1993 .

[57]  Joseph Katz,et al.  Magnetic water treatment: the effect of iron on calcium carbonate nucleation and growth , 1989 .

[58]  H. Meyer.  The influence of impurities on the growth rate of calcite , 1984 .

[59]  Nicholas D. Spencer,et al.  Iron single crystals as ammonia synthesis catalysts: Effect of surface structure on catalyst activity , 1982 .

[60]  W. A. Miller,et al.  Surface free energies of solid metals: Estimation from liquid surface tension measurements , 1977 .