Open Access. Powered by Scholars. Published by Universities.®

Computational Chemistry Commons™

Open Access. Powered by Scholars. Published by Universities.®

410 Full-Text Articles 916 Authors 132,139 Downloads 96 Institutions

All Articles in Computational Chemistry

Faceted Search

410 full-text articles. Page 20 of 20.

Convenient Parallel Synthesis Of Alkyl- And Aryl-S-Tert-Butyl Thiothers, Rebecca Norcross, Jessica Stanfield, Richard W. Fitch 2012 Indiana State University

Convenient Parallel Synthesis Of Alkyl- And Aryl-S-Tert-Butyl Thiothers, Rebecca Norcross, Jessica Stanfield, Richard W. Fitch

Symposium 2012

While preparing novel cysteine derivatives as oxidation catalysts, we needed S-tert-butylcysteine. We also examined acid-promoted tert-butylation of thiols using tert-butanol as reagent and solvent. While cysteine and aminoethanethiol work well using tBuOH in 4M HCl, other thiols fail in the aqueous environment and aerobic conditions. We examined a variety of aliphatic and aromatic thiols in tBuOH with H2SO4 catalysis and found that argon sparging and the use of 1 eq of acid led to good yields in a parallel format.


Dft Study Of Co2 Reduction To Hydrocarbons On Cu Surfaces, Li-hui OU, Sheng-li CHEN 2011 2. College of Chemistry and Chemical Engineering, Hunan University of Arts and Science, Changde 415000 Hunan, China

Dft Study Of Co2 Reduction To Hydrocarbons On Cu Surfaces, Li-Hui Ou, Sheng-Li Chen

Journal of Electrochemistry

CO2 reduction on Cu(111) single crystal surfaces was studied using DFT calculations on the reaction energies and the minimum energy paths. The results indicated that the possible reaction paths for CO2 reduction on Cu(111) surface are CO2(g) + H* → COOH* → (CO +OH)*, (CO + H)* → CHO*, CHO + H → CH2O* → (CH2+O)*, CH2* + 2H* → CH4 or 2CH2* → C2H4. On Cu(111) surface, the reaction rate is controlled by steps of CH2O* → (CH2 …


Diffusion And Random Walks, Lewis Ludwig, Annabel Edwards 2011 Denison University

Diffusion And Random Walks, Lewis Ludwig, Annabel Edwards

Faculty Publications

No abstract provided.


Comparative Studies On The Deterioration Process Of Organic Coatings Under Immersed And Cyclic Wet-Dry Conditions By Eis, Yu-nan LI, Jia WANG, Wei ZHANG 2010 College of Chemistry and Chemical Engineering,Ocean University of China,Qingdao 266100,Shandong,China;

Comparative Studies On The Deterioration Process Of Organic Coatings Under Immersed And Cyclic Wet-Dry Conditions By Eis, Yu-Nan Li, Jia Wang, Wei Zhang

Journal of Electrochemistry

Under the immersed and wet-dry cyclic conditions,the deterioration processes of the organic coatings on carbon steel surface have been comparatively studied by using electrochemical techniques.The wet-dry cycles were carried out in the alternating conditions of 12 h by immersing in a 3.5% sodium chloride solution and drying at 25 ℃ and 50% RH.Coating resistance,Rf,coating capacitance,Cf,and double layer capacitance,Cd,were monitored continuously and separately under above two conditions.The percentages of the intenfacial active area,Aw,were estimated from the obtained double layer capacitance,Cd.According to the EIS characteristics,the entire deterioration processes under above two mentioned conditions can be divided into three main stages,consisting of the …


Electrochemical Behaviors Of Organic Coating/Matal Substrate Under Simulated Deep Sea Environment Partⅰ.Effects Of Seawater Pressure On Transportation Behavior Of Water Through Coating And Coating′S Protective Performance, Bin LIU, Zhi-gang FANG, Tao WANG, Hong-bin WANG 2010 Naval Academy of Armament,Beijing 100161,China;

Electrochemical Behaviors Of Organic Coating/Matal Substrate Under Simulated Deep Sea Environment Partⅰ.Effects Of Seawater Pressure On Transportation Behavior Of Water Through Coating And Coating′S Protective Performance, Bin Liu, Zhi-Gang Fang, Tao Wang, Hong-Bin Wang

Journal of Electrochemistry

By means of electrochemical impedance spectroscopy(EIS),the electrochemical behaviors of organic coating/metal substrate were studied under simulated deep sea environment in the laboratory.Effects of seawater pressure on the transportation behavior of water through coating and the protective performance of coating were analyzed.The experimental results showed that,compared to normal pressured seawater,there were different impedance characteristics of coating in 3.5 MPa pressured seawater.The main observations were that high seawater pressure accelerated the process of water uptake and invalidation of coating,increased water absorption,and lowered the anti-corrosion property of coating.


Initial Stage Of Atmospheric Corrosion Of Ndfeb(M35) In A Simulated Marine Atmosphere, Chun-ling LI, Yuan-tai MA, Ying LI, Fu-hui WANG 2010 State Key Laboratory for Corrosion and Protection,Institute of Metal Research,Chinese Academy of Sciences,Shenyang 110016,China;

Initial Stage Of Atmospheric Corrosion Of Ndfeb(M35) In A Simulated Marine Atmosphere, Chun-Ling Li, Yuan-Tai Ma, Ying Li, Fu-Hui Wang

Journal of Electrochemistry

This study detailed the atmospheric corrosion behaviour of sintered NdFeB(M35) in a simulated marine atmosphere with 80% relative humidity(RH).The dissolution and subsequent reaction of NaCl particles cause the attack of NdFeB.The corrosion presented three representative types:if the electrolyte covered magnetic phase and Nd-rich phase,the Nd-rich phase was corroded firstly due to galvanic effect;if the electrolyte covered magnetic phase,magnetic phase was corroded along the grain boundary;if the electrolyte located near the position of defects,corrosion progressed along with the defect because of low concentration of oxygen inside the defect.With corrosion progressing,local corrosion areas were mutually connected,with Nd-rich phase and grain boundary being …


Eis Study On The Change Of Resistance And Water Absorption During The Failure Graduation Of Inorganic Zinc-Rich/Epoxy/Aliphatic Polyurethane Composite Coatings, Shao-ping HE, Jin-ping XIONG, Yu-ming TANG, Yu ZUO 2010 Faculty of Materials Seience and Engineering , Beijing University of Chemical Technology, Beijing 100029,China

Eis Study On The Change Of Resistance And Water Absorption During The Failure Graduation Of Inorganic Zinc-Rich/Epoxy/Aliphatic Polyurethane Composite Coatings, Shao-Ping He, Jin-Ping Xiong, Yu-Ming Tang, Yu Zuo

Journal of Electrochemistry

The failure process of inorganic zinc-rich/micaceous iron oxide epoxy/aliphatic polyurethane composite coatings in 3.5% NaCl solution under ultraviolet radiation(UV) was studied with Electrochemical Impedance Spectroscopy(EIS).The result shows that the protective property of the coating was enhanced with the increase of total coating thickness,but the degree of improvement reduced gradully as the coating thickness increased.The shielding effect of the micaceous iron oxide epoxy was mainly reflected in the initial period of the service process,while in later period the coating performance largely depended on the zinc-rich primer.The change of the water uptake in the composite coating presented a 'three-stage' characteristic.The thinner the …


Measurement And Wavelet Analysis Of The Electrochemical Noise Of Rebar Steel In Simulated Concrete Pore Solution, Rong-gang HU, Chen-qing YE, Shi-gang DONG, Chang-jian LIN 2010 College of Chemistry and Chemical Engineering, State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, Fujian, China;

Measurement And Wavelet Analysis Of The Electrochemical Noise Of Rebar Steel In Simulated Concrete Pore Solution, Rong-Gang Hu, Chen-Qing Ye, Shi-Gang Dong, Chang-Jian Lin

Journal of Electrochemistry

Electrochemical noise (ECN) measurement can provide information about both corrosion rate and corrosion type while inflicting no perturbation on the studied system. The ECN data of steel rebar in SPS with different amount of Cl-were collected and treated by discrete wavelet transformation to evaluate the contribution from transients in different frequency in the overall signals. Energy distribution plot (EDP) indicated in SPS with 0.0001 mol/L NaCl, the transients with time constant between 16 ~ 32 s were found to be predominant over other processes; while in SPS with higher Cl-concentration, the trend toward active corrosion became the main process. It …


Digital Commons powered by bepress