Preliminary study on degradation mechanisms of plasma-treated DR1 by atomistic simulations  

作　　者：Namunakhon NABIYEVA Tohir AKRAMOV Davronjon ABDUVOKHIDOV Yuantao ZHANG Maksudbek YUSUPOV Jamoliddin RAZZOKOV Namunakhon NABIYEVA;Tohir AKRAMOV;Davronjon ABDUVOKHIDOV;张远涛;Maksudbek YUSUPOV;Jamoliddin RAZZOKOV(Institute of Fundamental and Applied Research,National Research University TIIAME,Tashkent 100000,Uzbekistan;Laboratory of Experimental Biophysics,Centre for Advanced Technologies,Tashkent 100174,Uzbekistan;Department of Theoretical Physics,National University of Uzbekistan named after Mirzo Ulugbek,Tashkent 100174,Uzbekistan;Institute of Nuclear Physics,Academy of Sciences of Uzbekistan,Tashkent 100214,Uzbekistan;R&D Center,New Uzbekistan University,Tashkent 100007,Uzbekistan;School of Electrical Engineering,Shandong University,Jinan 250061,People’s Republic of China;Department of Information Technologies,Tashkent International University of Education,Tashkent 100207,Uzbekistan;Kokand University Andijan Branch,Andijan 170619,Uzbekistan;Department of Biotechnology,Tashkent State Technical University,Tashkent 100095,Uzbekistan)

机构地区：[1]Institute of Fundamental and Applied Research,National Research University TIIAME,Tashkent 100000,Uzbekistan [2]Laboratory of Experimental Biophysics,Centre for Advanced Technologies,Tashkent 100174,Uzbekistan [3]Department of Theoretical Physics,National University of Uzbekistan named after Mirzo Ulugbek,Tashkent 100174,Uzbekistan [4]Institute of Nuclear Physics,Academy of Sciences of Uzbekistan,Tashkent 100214,Uzbekistan [5]R&D Center,New Uzbekistan University,Tashkent 100007,Uzbekistan [6]School of Electrical Engineering,Shandong University,Jinan 250061,People’s Republic of China [7]Department of Information Technologies,Tashkent International University of Education,Tashkent 100207,Uzbekistan [8]Kokand University Andijan Branch,Andijan 170619,Uzbekistan [9]Department of Biotechnology,Tashkent State Technical University,Tashkent 100095,Uzbekistan

出　　处：《Plasma Science and Technology》2025年第3期94-103,共10页等离子体科学和技术(英文版)

基　　金：the financial support from the Ministry of Higher Education,Science,and Innovations of the Republic of Uzbekistan (Nos.AL-4821012320 and AL-5921122141)。

摘　　要：Cold atmospheric plasma(CAP)has emerged as a promising technology for the degradation of organic dyes,but the underlying mechanisms at the molecular level remain poorly understood.Using density-functional tight-binding(DFTB)-based quantum chemical molecular dynamics at 300 K,we have performed numerical simulations to investigate the degradation mechanism of Disperse Red 1(DR)interacting with CAP-generated oxygen radicals.One hundred directdynamics trajectories were calculated for up to 100 ps simulation time,after which hydrogenabstraction,benzene ring-opening/expanding,formaldehyde formation and modification in the chromophoric azo group which can lead to color-losing were observed.The latter was obtained with yields of around 6%at the given temperature.These findings not only enhance our understanding of CAP treatment processes but also have implications for the development of optimized purification systems for sustainable wastewater treatment.This study underscores the utility of DFTB simulations in unraveling complex chemical processes and guiding the design of advanced treatment strategies in the context of CAP technology.

关 键 词：wastewater treatment disperse red 1 cold atmospheric plasma reactive oxygen species reactive molecular dynamics degradation mechanisms 

分 类 号：O62[理学—有机化学]