New insights on the theoretical study of hydrolysis mechanism of carbon disulfide (CS2) at low temperature: A density functional theory study

Density functional theory (DFT) is used to investigate the two-step hydrolysis mechanism of CS2. By optimizing the structure of reactants, intermediates, transition states, and products, the conclusion shows that the first step of CS2 (CS2 reacts with H2O first to form COS intermediate); The second step (COS intermediate reacts with H2O to form H2S and CO2). Therefore, hydrogen migration is crucial to the mechanism of CS2 hydrolysis. In the first step of the reaction, the rate-determining step in both the single C=S path and the double C=S path has a higher barrier of 199.9 kJ/mol, but the 127.9 kJ/mol barrier in the double C=S path has a lower barrier of 142.8 kJ/mol in the single C=S path. So the double C=S path is better. Similarly, the order of the barriers for the three paths in the second reaction is C=S path < C=S path and C=O path < C=O path. So the C=S path is better. Also, to further explore the reaction of CS2 hydrolysis, the natural bond orbital (NBO) analysis of the transition states was carried out. Besides, to further explain which reaction path is better, the hydrolysis kinetics of CS2 was analyzed. It was found that the hydrolysis of CS2 was an exothermic reaction, and the increase in temperature was unfavorable to the reaction. During the hydrolysis of CS2, the six reaction paths are parallel and competitive. The results will provide a new way to study the catalytic hydrolysis of CS2.

Effect of clariflocculator and pulsator based sedimentation technology and poly-aluminium chloride coagulant type on the efficiency of the water treatment plant

Polyaluminium chloride (PAC) with different basicity is used as a coagulant in most drinking water treatment plants (WTP). The aluminium concentration in PAC and its hydrolysis mechanism varied with the basicity of PAC. Incremental addition of PAC changes various Physico-chemical properties and turbidity removal mechanisms in water. Water treatment plants use the PAC concentration beyond its optimum dose without considering other aspects, including residual aluminium concentration. In the present work, the effect of high and medium basicity of PAC on different Physico-chemical properties like pH, zeta potential, and residual aluminium concentration of water was investigated. The pH of treated water decreases with the incremental addition of PAC, and an increase in zeta potential and residual aluminium concentration in treated water was evidenced. The change in pH after PAC addition is responsible for deciding the coagulation mechanism and efficiency of the coagulation process. pH reduction is comparatively more in high basicity PAC than medium basicity. PAC hydrolysis mechanism is controlled by the zeta potential of water and can be used as an alternative method to decide the optimum coagulant dose. The performance of clariflocculator and pulsator-based WTP was also evaluated for raw water from the same source. To reduce down the turbidity below the acceptable level, the coagulant requirement for clariflocculator based WTP is comparatively less than pulsator based WTP. The floc blanket in the pulsator gets disturbed with a slight change in the coagulant chemistry and quantity.

Automated reaction mechanisms and kinetics based transition state search process AMK-gau_xtb and its application to the substitution reaction of the nitroso group in 2,4,6-trinitrotoluene by hydroxide anion in the aqueous phase

The newly developed AMK-gau_xtb discovers new TNT alkaline hydrolysis mechanism characteristics.