An interpolated potential energy surface to describe the gas phase CS+OH reaction has been constr... more An interpolated potential energy surface to describe the gas phase CS+OH reaction has been constructed by quantum chemical ab-initio data. Quasi-classical trajectory simulations are applied to calculate the probability of reaction. To obtain the physical observable parameters such as thermal rate constant and cross-section, the reaction probability is used. These calculations upon this interpolated surface illustrate that the total rate coefficient is close to that reported by Loison et al. The total reaction cross-section and corresponding reaction probability with respect to the relative translation energy of all species over a range of 2.63 to 170.66 kJ mol −1 are investigated as well. In addition, the effect of the impact parameter and relative translational energy of fragments on the reaction probability, average angular momentum, and scattering angle was studied. Depending on the orientation of reactant molecules, for the title reaction, two different channels were found. First, the OH radical comes close to the CS fragments and leads to formation of trans-HOCS with − 198.68 kJ mol −1 energy relative to the reactants’ total energy. Next, the C atom abstracts the oxygen of OH radical through a saddle point to generate the carbonyl sulfide with 45.31 kJ mol −1 barrier energy.
An interpolated potential energy surface to describe the gas phase CS+OH reaction has been constr... more An interpolated potential energy surface to describe the gas phase CS+OH reaction has been constructed by quantum chemical ab-initio data. Quasi-classical trajectory simulations are applied to calculate the probability of reaction. To obtain the physical observable parameters such as thermal rate constant and cross-section, the reaction probability is used. These calculations upon this interpolated surface illustrate that the total rate coefficient is close to that reported by Loison et al. The total reaction cross-section and corresponding reaction probability with respect to the relative translation energy of all species over a range of 2.63 to 170.66 kJ mol −1 are investigated as well. In addition, the effect of the impact parameter and relative translational energy of fragments on the reaction probability, average angular momentum, and scattering angle was studied. Depending on the orientation of reactant molecules, for the title reaction, two different channels were found. First, the OH radical comes close to the CS fragments and leads to formation of trans-HOCS with − 198.68 kJ mol −1 energy relative to the reactants’ total energy. Next, the C atom abstracts the oxygen of OH radical through a saddle point to generate the carbonyl sulfide with 45.31 kJ mol −1 barrier energy.
Purpose Chemical and electrochemical measurements were used to study the corrosion inhibition of ... more Purpose Chemical and electrochemical measurements were used to study the corrosion inhibition of aluminium in distilled water using one of pyridine derivatives as corrosion inhibitor. Design/methodology/approach Corrosion inhibition of aluminum in distilled water was investigated in the absence and presence of different concentrations of 2,6-di methyl pyridine (DMP). Potentiodynamic polarization, open circuit potential and Fourier Transform Infrared Spectroscopy were employed. Findings Inhibition efficiency of 86 per cent is reached with 0.0187 M of DMP at 25°C. Potentiodynamic polarization showed that DMP behaves as mixed type inhibitor. The inhibitor obeyed the Langmuir adsorption isotherm. The value of ΔG°ads suggests physico-chemical adsorption of the inhibitor molecule on the aluminium surface. Originality/value This paper indicates DMP could be used as corrosion inhibitor to prevent the corrosion of aluminium in in distilled water.
Purpose Study of corrosion behaviour could benefit from quantum chemical calculation to investiga... more Purpose Study of corrosion behaviour could benefit from quantum chemical calculation to investigate the role of adsorption of main anions such as OH− and Cl− on metallic surfaces. The purpose of this study is to report the quantum chemical study of aluminium immersed in NaOH, NaCl and HCl solutions and verifying the calculations by potentiodynamic and open-circuit potential (OCP) measurements. Design/methodology/approach The electrochemical evaluations based on potentiodynamic polarization and OCP experiments were carried out. For theoretical investigations, the quantum chemical calculation was performed. In this regard, the adsorption of Cl−, OH− and H+ on aluminium surface was investigated. Furthermore, the natural bond orbital for the direction and magnitude of charge transfer interactions was calculated. Findings The calculations indicate that higher interaction energy between ions with the metallic cluster being modelled together with natural bond orbital calculations of direct...
An interpolated potential energy surface to describe the gas phase CS+OH reaction has been constr... more An interpolated potential energy surface to describe the gas phase CS+OH reaction has been constructed by quantum chemical ab-initio data. Quasi-classical trajectory simulations are applied to calculate the probability of reaction. To obtain the physical observable parameters such as thermal rate constant and cross-section, the reaction probability is used. These calculations upon this interpolated surface illustrate that the total rate coefficient is close to that reported by Loison et al. The total reaction cross-section and corresponding reaction probability with respect to the relative translation energy of all species over a range of 2.63 to 170.66 kJ mol −1 are investigated as well. In addition, the effect of the impact parameter and relative translational energy of fragments on the reaction probability, average angular momentum, and scattering angle was studied. Depending on the orientation of reactant molecules, for the title reaction, two different channels were found. First, the OH radical comes close to the CS fragments and leads to formation of trans-HOCS with − 198.68 kJ mol −1 energy relative to the reactants’ total energy. Next, the C atom abstracts the oxygen of OH radical through a saddle point to generate the carbonyl sulfide with 45.31 kJ mol −1 barrier energy.
An interpolated potential energy surface to describe the gas phase CS+OH reaction has been constr... more An interpolated potential energy surface to describe the gas phase CS+OH reaction has been constructed by quantum chemical ab-initio data. Quasi-classical trajectory simulations are applied to calculate the probability of reaction. To obtain the physical observable parameters such as thermal rate constant and cross-section, the reaction probability is used. These calculations upon this interpolated surface illustrate that the total rate coefficient is close to that reported by Loison et al. The total reaction cross-section and corresponding reaction probability with respect to the relative translation energy of all species over a range of 2.63 to 170.66 kJ mol −1 are investigated as well. In addition, the effect of the impact parameter and relative translational energy of fragments on the reaction probability, average angular momentum, and scattering angle was studied. Depending on the orientation of reactant molecules, for the title reaction, two different channels were found. First, the OH radical comes close to the CS fragments and leads to formation of trans-HOCS with − 198.68 kJ mol −1 energy relative to the reactants’ total energy. Next, the C atom abstracts the oxygen of OH radical through a saddle point to generate the carbonyl sulfide with 45.31 kJ mol −1 barrier energy.
Purpose Chemical and electrochemical measurements were used to study the corrosion inhibition of ... more Purpose Chemical and electrochemical measurements were used to study the corrosion inhibition of aluminium in distilled water using one of pyridine derivatives as corrosion inhibitor. Design/methodology/approach Corrosion inhibition of aluminum in distilled water was investigated in the absence and presence of different concentrations of 2,6-di methyl pyridine (DMP). Potentiodynamic polarization, open circuit potential and Fourier Transform Infrared Spectroscopy were employed. Findings Inhibition efficiency of 86 per cent is reached with 0.0187 M of DMP at 25°C. Potentiodynamic polarization showed that DMP behaves as mixed type inhibitor. The inhibitor obeyed the Langmuir adsorption isotherm. The value of ΔG°ads suggests physico-chemical adsorption of the inhibitor molecule on the aluminium surface. Originality/value This paper indicates DMP could be used as corrosion inhibitor to prevent the corrosion of aluminium in in distilled water.
Purpose Study of corrosion behaviour could benefit from quantum chemical calculation to investiga... more Purpose Study of corrosion behaviour could benefit from quantum chemical calculation to investigate the role of adsorption of main anions such as OH− and Cl− on metallic surfaces. The purpose of this study is to report the quantum chemical study of aluminium immersed in NaOH, NaCl and HCl solutions and verifying the calculations by potentiodynamic and open-circuit potential (OCP) measurements. Design/methodology/approach The electrochemical evaluations based on potentiodynamic polarization and OCP experiments were carried out. For theoretical investigations, the quantum chemical calculation was performed. In this regard, the adsorption of Cl−, OH− and H+ on aluminium surface was investigated. Furthermore, the natural bond orbital for the direction and magnitude of charge transfer interactions was calculated. Findings The calculations indicate that higher interaction energy between ions with the metallic cluster being modelled together with natural bond orbital calculations of direct...
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