Prediction model on hydrolysis kinetics of phthalate monoester:A density functional theory study

As primary degradation products of phthalate esters,phthalate monoesters(MPEs)have been widely detected in various aquatic environments and drawn growing toxicological concerns.Hydrolysis kinetics that is of importance for assessing environmental persistence of chemicals remain elusive for MPEs.Herein,kinetics of base-catalyzed and neutral hydrolysis for 18 MPEs with different leaving groups was investigated by density functional theory calculation.Results indicate that MPEs with leaving groups having p Kaof<10 prefer dissociative transition states.MPEs are more persistent than their parents,and their hydrolysis half-lives were calculated to vary from 3.4 min to 79.2 years(p H=7–9).A quantitative structure-activity relationship model was developed for predicting the hydrolysis kinetics parameters.It was found that p Kaof the leaving groups and electronegativity of the MPEs are key factors determining the hydrolysis kinetics.This work may lay a theoretical foundation for better understanding the chemical process that governs MPE persistence in aquatic environments.

Optimal Auxiliary Frequency Control of Wind Turbine Generators and Coordination with Synchronous Generators

Auxiliary frequency control of a wind turbine generator(WTG) has been widely used to enhance the frequencysecurity of power systems with high penetration of renewableenergy. Previous studies recommend two types of control schemes,including frequency droop control and emulated inertia control,which simulate the response characteristics of the synchronousgenerator (SG). This paper plans to further explore the optimalauxiliary frequency control of the wind turbine based on previousresearch. First, it is determined that the virtual inertia control haslittle effect on the maximum rate of change of frequency (MaxROCOF)if the time delay of the control link of WTG is taken intoconsideration. Secondly, if a WTG operates in maximum powerpoint tracking (MPPT) mode and uses the rotor deceleration forfrequency modulation, its optimal auxiliary frequency control willcontain only droop control. Furthermore, if the droop control isproperly delayed, better system frequency response (SFR) willbe obtained. The reason is that coordination between the WTGand SG is important for SFR when the frequency modulationcapability of the WTG is limited. The frequency modulationcapability of the WTG is required to be released more properly.Therefore, when designing optimal auxiliary frequency controlfor the WTG, a better control scheme is worth further study.

Role of hydrogen bond capacity of solvents in reactions of amines with CO2:A computational study

Various computational methods were employed to investigate the zwitterion formation,a critical step for the reaction of monoethanolamine with CO2,in five solvents(water,monoethanolamine,propylamine,methanol and chloroform)to probe the effect of hydrogen bond capacity of solvents on the reaction of amine with CO2 occurring in the amine-based CO2 capture process.The results indicate that the zwitterion can be formed in all considered solvents except chloroform.For two pairs of solvents(methanol and monoethanolamine,propylamine and chloroform)with similar dielectric constant but different hydrogen bond capacity,the solvents with higher hydrogen bond capacity(monoethanolamine and propylamine)facilitate the zwitterion formation.More importantly,kinetics parameters such as activation free energy for the zwitterion formation are more relevant to the hydrogen bond capacity than to dielectric constant of the considered solvents,clarifying the hydrogen bond capacity could be more important than dielectric constant in determining the kinetics of monoethanolamine with CO2.