Silvie Müller, Eckhard Ströfer, Maximilian Kohns, Kerstin Münnemann, Erik von Harbou, Hans Hasse
In the present work, the application of dielectric barrier discharge (DBD) cold plasma technology for the partial oxidation of methane was systematically studied. Conversion of the reactants and selectivities were measured using an elaborate product analysis from a recent work by Müller et al. varying the reactant ratio in the feed, the mole fraction of the inert carrier gas argon in the feed, and the specific energy input at operating conditions close to ambient. The results from 20 new experiments carried out in the present work complement 23 previous experiments and provide an unprecedented comprehensive quantitative data set. This extends the available knowledge of partial oxidation of methane in DBD cold plasma considerably and is useful for testing mechanistic models.
{"title":"Conversions and selectivities in cold plasma partial oxidation of methane","authors":"Silvie Müller, Eckhard Ströfer, Maximilian Kohns, Kerstin Münnemann, Erik von Harbou, Hans Hasse","doi":"10.1002/ppap.202400027","DOIUrl":"https://doi.org/10.1002/ppap.202400027","url":null,"abstract":"In the present work, the application of dielectric barrier discharge (DBD) cold plasma technology for the partial oxidation of methane was systematically studied. Conversion of the reactants and selectivities were measured using an elaborate product analysis from a recent work by Müller et al. varying the reactant ratio in the feed, the mole fraction of the inert carrier gas argon in the feed, and the specific energy input at operating conditions close to ambient. The results from 20 new experiments carried out in the present work complement 23 previous experiments and provide an unprecedented comprehensive quantitative data set. This extends the available knowledge of partial oxidation of methane in DBD cold plasma considerably and is useful for testing mechanistic models.","PeriodicalId":20135,"journal":{"name":"Plasma Processes and Polymers","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140887761","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yikang Jia, Tianyi Song, Yulin Dong, Xiangyu Wang, Rui Zhang, Pengyu Zhao, Sihong Ma, Kaiyu Li, Jin Liu, Guang Zeng, Zifeng Wang, Hao Zhang, Jishen Zhang, Li Guo, Dingxin Liu
Oral diseases stemming from oral pathogenic bacteria pose a significant global health concern, and current methods for managing these pathogens have limitations. Plasma‐activated water (PAW), containing various reactive species, emerges as a promising disinfectant with impressive inactivation capabilities. In this study, PAW prepared by mixed‐mode plasma‐activated gases was applied to inactivate oral pathogenic bacteria, including Streptococcus mutans and Porphyromonas gingivalis. The PAW could reduce more than 6.1‐log10 planktonic bacteria and 4.1‐log10 bacteria within biofilm, respectively, and PAW treatment of planktonic bacteria effectively inhibited biofilm formation. Compared to chlorhexidine, PAW exhibited superior inactivation effects in both planktonic bacteria and biofilm. This study presented a potent strategy for bacteria eradication to reduce the incidence of oral diseases.
{"title":"Efficient inactivation effect of plasma‐activated water on oral pathogens Streptococcus mutans and Porphyromonas gingivalis","authors":"Yikang Jia, Tianyi Song, Yulin Dong, Xiangyu Wang, Rui Zhang, Pengyu Zhao, Sihong Ma, Kaiyu Li, Jin Liu, Guang Zeng, Zifeng Wang, Hao Zhang, Jishen Zhang, Li Guo, Dingxin Liu","doi":"10.1002/ppap.202400048","DOIUrl":"https://doi.org/10.1002/ppap.202400048","url":null,"abstract":"Oral diseases stemming from oral pathogenic bacteria pose a significant global health concern, and current methods for managing these pathogens have limitations. Plasma‐activated water (PAW), containing various reactive species, emerges as a promising disinfectant with impressive inactivation capabilities. In this study, PAW prepared by mixed‐mode plasma‐activated gases was applied to inactivate oral pathogenic bacteria, including <jats:italic>Streptococcus mutans</jats:italic> and <jats:italic>Porphyromonas gingivalis</jats:italic>. The PAW could reduce more than 6.1‐log<jats:sub>10</jats:sub> planktonic bacteria and 4.1‐log<jats:sub>10</jats:sub> bacteria within biofilm, respectively, and PAW treatment of planktonic bacteria effectively inhibited biofilm formation. Compared to chlorhexidine, PAW exhibited superior inactivation effects in both planktonic bacteria and biofilm. This study presented a potent strategy for bacteria eradication to reduce the incidence of oral diseases.","PeriodicalId":20135,"journal":{"name":"Plasma Processes and Polymers","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140887740","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Atmospheric pressure plasmas are widely used for nitrogen fixation processes to produce ammonia NH3 or nitrogen oxides NOx, including, for example, nitrite NO2− or nitrate NO3−. Small‐scale atmospheric pressure plasma jets (APPJs) can provide the production of these species on demand at the site of consumption. The species of interest are generated by the plasma and can be dissolved in liquids, for example, to use them. In this work, liquid treatments were performed by an APPJ operated in a He––– gas composition to investigate the influence of the gas composition on the production of hydrogen peroxide , and . A validation of two diagnostics showed that the spectrophotometric approach using ammonium metavanadate was interfered by other species when was added to the system. Thus, electrochemical sensing of was performed. The concentrations of and were measured by commercially available test kits based on the o‐phythalaldehyde method and the Griess reagent, respectively. At low admixtures, the dominant species was with a maximum concentration of 0.9 mM, while became dominant at admixtures of 0.5% and higher with concentrations of up to 1.5 mM. was also present in the system and could be measured at low concentrations of less than 0.2 mM in the liquid. By varying the treatment distance and the gas flow rate, insights into the transport phenomena of the species and their dissolution into the liquid could be gained. Low‐frequency pulsing of the radio frequency (RF) jet led to an accumulating effect on , a reduced production of and a switch from ‐dominated production to ‐dominated production.
{"title":"Nitrogen fixation and H202H2O2 ${{rm{H}}}_{2}{{rm{O}}}_{2}$ production by an atmospheric pressure plasma jet operated in He–H20–N2–O2 gas mixtures","authors":"Steffen Schüttler, Jannis Kaufmann, Judith Golda","doi":"10.1002/ppap.202300233","DOIUrl":"https://doi.org/10.1002/ppap.202300233","url":null,"abstract":"Atmospheric pressure plasmas are widely used for nitrogen fixation processes to produce ammonia NH3 or nitrogen oxides NO<jats:italic>x</jats:italic>, including, for example, nitrite NO2− or nitrate NO3−. Small‐scale atmospheric pressure plasma jets (APPJs) can provide the production of these species on demand at the site of consumption. The species of interest are generated by the plasma and can be dissolved in liquids, for example, to use them. In this work, liquid treatments were performed by an APPJ operated in a He––– gas composition to investigate the influence of the gas composition on the production of hydrogen peroxide , and . A validation of two diagnostics showed that the spectrophotometric approach using ammonium metavanadate was interfered by other species when was added to the system. Thus, electrochemical sensing of was performed. The concentrations of and were measured by commercially available test kits based on the o‐phythalaldehyde method and the Griess reagent, respectively. At low admixtures, the dominant species was with a maximum concentration of 0.9 mM, while became dominant at admixtures of 0.5% and higher with concentrations of up to 1.5 mM. was also present in the system and could be measured at low concentrations of less than 0.2 mM in the liquid. By varying the treatment distance and the gas flow rate, insights into the transport phenomena of the species and their dissolution into the liquid could be gained. Low‐frequency pulsing of the radio frequency (RF) jet led to an accumulating effect on , a reduced production of and a switch from ‐dominated production to ‐dominated production.","PeriodicalId":20135,"journal":{"name":"Plasma Processes and Polymers","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140826927","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Chao‐Jun Chen, Yi‐Nong Li, Hong‐Li Wang, Ke Lu, Zhi Zheng, Hao Yuan, Jian‐Ping Liang, Wen‐Chun Wang, Li‐Ping Han, De‐Zheng Yang
The efficient removal of low‐concentration endocrine disruptors is crucial for the protection of the aquatic environment. In this study, porous polymer adsorbent materials were modified by nanosecond pulsed discharge plasma to achieve efficient adsorption of low‐concentration bisphenol A (BPA). The removal efficiency of BPA reached 99% after 10 min of plasma modification at a pulse peak voltage of 28 kV, which increased by 25.8% compared to the raw materials. This enhancement was attributed to the increase of active sites and oxygen‐containing functional groups. The adsorption behaviors of the porous polymer materials were primarily dominated by monolayer chemisorption. Subsequently, comparative experiments further verified the high‐efficiency adsorption performance of porous polymer materials after plasma treatment.
{"title":"Nanosecond pulsed discharge plasma modified porous polymer adsorbent materials for efficient removal of low‐concentration bisphenol A in liquid","authors":"Chao‐Jun Chen, Yi‐Nong Li, Hong‐Li Wang, Ke Lu, Zhi Zheng, Hao Yuan, Jian‐Ping Liang, Wen‐Chun Wang, Li‐Ping Han, De‐Zheng Yang","doi":"10.1002/ppap.202400021","DOIUrl":"https://doi.org/10.1002/ppap.202400021","url":null,"abstract":"The efficient removal of low‐concentration endocrine disruptors is crucial for the protection of the aquatic environment. In this study, porous polymer adsorbent materials were modified by nanosecond pulsed discharge plasma to achieve efficient adsorption of low‐concentration bisphenol A (BPA). The removal efficiency of BPA reached 99% after 10 min of plasma modification at a pulse peak voltage of 28 kV, which increased by 25.8% compared to the raw materials. This enhancement was attributed to the increase of active sites and oxygen‐containing functional groups. The adsorption behaviors of the porous polymer materials were primarily dominated by monolayer chemisorption. Subsequently, comparative experiments further verified the high‐efficiency adsorption performance of porous polymer materials after plasma treatment.","PeriodicalId":20135,"journal":{"name":"Plasma Processes and Polymers","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140827065","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Post‐microwave plasma catalysis combines plasma preactivation of the gas phase followed by a fixed bed catalyst. This process has the potential to be energy efficient, modular, versatile and to generate high numbers of active species compared with other plasma generation technologies. Specific applications of these post‐microwave plasma systems include the dissociation and activation of stable molecules and the modification of catalyst materials. This concept article will address the current findings in microwave plasma catalysis research and propose future questions that need to be addressed to further develop the technology.
{"title":"Post‐microwave plasma catalysis: Current developments and future implications","authors":"Siobhan W. Brown, S. Tiwari, Jianli Hu","doi":"10.1002/ppap.202400050","DOIUrl":"https://doi.org/10.1002/ppap.202400050","url":null,"abstract":"Post‐microwave plasma catalysis combines plasma preactivation of the gas phase followed by a fixed bed catalyst. This process has the potential to be energy efficient, modular, versatile and to generate high numbers of active species compared with other plasma generation technologies. Specific applications of these post‐microwave plasma systems include the dissociation and activation of stable molecules and the modification of catalyst materials. This concept article will address the current findings in microwave plasma catalysis research and propose future questions that need to be addressed to further develop the technology.","PeriodicalId":20135,"journal":{"name":"Plasma Processes and Polymers","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140662478","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. Petersen, Jakob Wötzel, Christiane Zamponi, J. Kobus, Sebastian Wolf, F. Greiner
This study investigates the measurement of plasma‐grown nanoparticles, comparing ex situ scanning electron microscopy (SEM) and an in situ light scattering method which is based on Mie theory and utilizes a neural network for evaluation. The research reveals that the particle size distribution (PSD) is normal and very narrow, supporting the common assumption of monodisperse particle clouds. Importantly, the study finds that the spread of the PSD increases proportionally with the mean size, suggesting varied growth rates based on the radius of the spherical dust grains. Both methods produce consistent results, which encourages the use of the interference‐free, real‐time, light‐based Mie method in similar studies.
{"title":"Analyzing dust particle size and size distribution on extracted particles by SEM and comparing with light scattering techniques","authors":"A. Petersen, Jakob Wötzel, Christiane Zamponi, J. Kobus, Sebastian Wolf, F. Greiner","doi":"10.1002/ppap.202400032","DOIUrl":"https://doi.org/10.1002/ppap.202400032","url":null,"abstract":"This study investigates the measurement of plasma‐grown nanoparticles, comparing ex situ scanning electron microscopy (SEM) and an in situ light scattering method which is based on Mie theory and utilizes a neural network for evaluation. The research reveals that the particle size distribution (PSD) is normal and very narrow, supporting the common assumption of monodisperse particle clouds. Importantly, the study finds that the spread of the PSD increases proportionally with the mean size, suggesting varied growth rates based on the radius of the spherical dust grains. Both methods produce consistent results, which encourages the use of the interference‐free, real‐time, light‐based Mie method in similar studies.","PeriodicalId":20135,"journal":{"name":"Plasma Processes and Polymers","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140671311","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This study employs X‐ray photoelectron spectroscopy (XPS), thickness measurements, permeation analysis and laser scanning microscopy to analyse the stretch tolerance in dependence of the chemical composition and deposition rates of plasma‐enhanced chemical vapour deposition coatings. SiOx and SiOCH coatings are deposited on polyethylene terephthalate film using a full factorial study design of three parameters (monomer/oxygen mass flow and pulse duration). They exhibit distinct differences, with the monomer mass flow emerging as a critical factor influencing deposition rates and stretch tolerance. SiOCH coatings demonstrate faster growth rates due to higher monomer flow. SiOx coatings exhibit superior barrier performance. Stretch tolerance does not solely correlate with atomic composition, since a SiOx coating with higher‐than‐predicted stretch tolerance was observed.
本研究采用 X 射线光电子能谱 (XPS)、厚度测量、渗透分析和激光扫描显微镜来分析等离子体增强化学气相沉积涂层的拉伸耐受性与化学成分和沉积速率的关系。通过对三个参数（单体/氧气质量流量和脉冲持续时间）进行全因子研究设计，在聚对苯二甲酸乙二醇酯薄膜上沉积了 SiOx 和 SiOCH 涂层。它们表现出明显的差异，其中单体质量流量是影响沉积速率和拉伸耐受性的关键因素。由于单体流量较高，SiOCH 涂层的生长速度更快。SiOx 涂层则表现出更优异的阻隔性能。拉伸耐受性并不完全与原子成分相关，因为观察到一种氧化硅涂层的拉伸耐受性高于预测值。
{"title":"Stretch‐tolerant PECVD gas barrier coatings for sustainable flexible packaging","authors":"Philipp Alizadeh, Jonas Franke, Rainer Dahlmann","doi":"10.1002/ppap.202400018","DOIUrl":"https://doi.org/10.1002/ppap.202400018","url":null,"abstract":"This study employs X‐ray photoelectron spectroscopy (XPS), thickness measurements, permeation analysis and laser scanning microscopy to analyse the stretch tolerance in dependence of the chemical composition and deposition rates of plasma‐enhanced chemical vapour deposition coatings. SiO<jats:sub><jats:italic>x</jats:italic></jats:sub> and SiOCH coatings are deposited on polyethylene terephthalate film using a full factorial study design of three parameters (monomer/oxygen mass flow and pulse duration). They exhibit distinct differences, with the monomer mass flow emerging as a critical factor influencing deposition rates and stretch tolerance. SiOCH coatings demonstrate faster growth rates due to higher monomer flow. SiO<jats:sub><jats:italic>x</jats:italic></jats:sub> coatings exhibit superior barrier performance. Stretch tolerance does not solely correlate with atomic composition, since a SiO<jats:sub><jats:italic>x</jats:italic></jats:sub> coating with higher‐than‐predicted stretch tolerance was observed.","PeriodicalId":20135,"journal":{"name":"Plasma Processes and Polymers","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140630673","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Dhanuja N. Abeysingha, Shifa Dinesh, M. S. Roopesh, Thomas D. Warkentin, Malinda S. Thilakarathna
Cold plasma enhances various biological processes in plants. This study assessed the impact of cold plasma seed treatments on nodulation, root, and shoot growth in pea and lentil under controlled environmental conditions. Seeds were treated with cold plasma generated by a dielectric barrier discharge (DBD) and a pin electrode reactor (PER), with three different exposure durations (3, 6, and 12 min). At 4 weeks, notable enhancements were observed in nodule number and dry weight, root dry weight, length, volume, surface area, and shoot dry weight. The 3‐ and 6‐min exposure using the DBD and the 3‐min exposure using the PER system demonstrated the most significant increases or upward trends in these traits, highlighting the intricate nature of seed–plasma interactions.
{"title":"The effect of cold plasma seed treatments on nodulation and plant growth in pea (Pisum sativum) and lentil (Lens culinaris)","authors":"Dhanuja N. Abeysingha, Shifa Dinesh, M. S. Roopesh, Thomas D. Warkentin, Malinda S. Thilakarathna","doi":"10.1002/ppap.202400015","DOIUrl":"https://doi.org/10.1002/ppap.202400015","url":null,"abstract":"Cold plasma enhances various biological processes in plants. This study assessed the impact of cold plasma seed treatments on nodulation, root, and shoot growth in pea and lentil under controlled environmental conditions. Seeds were treated with cold plasma generated by a dielectric barrier discharge (DBD) and a pin electrode reactor (PER), with three different exposure durations (3, 6, and 12 min). At 4 weeks, notable enhancements were observed in nodule number and dry weight, root dry weight, length, volume, surface area, and shoot dry weight. The 3‐ and 6‐min exposure using the DBD and the 3‐min exposure using the PER system demonstrated the most significant increases or upward trends in these traits, highlighting the intricate nature of seed–plasma interactions.","PeriodicalId":20135,"journal":{"name":"Plasma Processes and Polymers","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140611841","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Plasma medicine has attracted tremendous interest in a variety of medical conditions, ranging from wound healing to antimicrobial applications, even in cancer treatment, through the interactions of cold atmospheric plasma (CAP) and various biological tissues directly or indirectly. The underlying mechanisms of CAP treatment are still poorly understood although the oxidative effects of CAP with amino acids, peptides, and proteins have been explored experimentally. In this study, machine learning (ML) technology is introduced to efficiently unveil the interaction mechanisms of amino acids and reactive oxygen species (ROS) in seconds based on the data obtained from the reactive molecular dynamics (MD) simulations, which are performed to probe the interaction of five types of amino acids with various ROS on the timescale of hundreds of picoseconds but with the huge computational load of several days. The oxidative reactions typically start with H‐abstraction, and the details of the breaking and formation of chemical bonds are revealed; the modification types, such as nitrosylation, hydroxylation, and carbonylation, can be observed. The dose effects of ROS are also investigated by varying the number of ROS in the simulation box, indicating agreement with the experimental observation. To overcome the limits of timescales and the size of molecular systems in reactive MD simulations, a deep neural network (DNN) with five hidden layers is constructed according to the reaction data and employed to predict the type of oxidative modification and the probability of occurrence only in seconds as the dose of ROS varies. The well‐trained DNN can effectively and accurately predict the oxidative processes and productions, which greatly improves the computational efficiency by almost ten orders of magnitude compared with the reactive MD simulation. This study shows the great potential of ML technology to efficiently unveil the underpinning mechanisms in plasma medicine based on the data from reactive MD simulations or experimental measurements.
{"title":"Unveiling the interaction mechanisms of cold atmospheric plasma and amino acids by machine learning","authors":"Zhao‐Nan Chai, Xu‐Cheng Wang, Maksudbek Yusupov, Yuan‐Tao Zhang","doi":"10.1002/ppap.202300230","DOIUrl":"https://doi.org/10.1002/ppap.202300230","url":null,"abstract":"Plasma medicine has attracted tremendous interest in a variety of medical conditions, ranging from wound healing to antimicrobial applications, even in cancer treatment, through the interactions of cold atmospheric plasma (CAP) and various biological tissues directly or indirectly. The underlying mechanisms of CAP treatment are still poorly understood although the oxidative effects of CAP with amino acids, peptides, and proteins have been explored experimentally. In this study, machine learning (ML) technology is introduced to efficiently unveil the interaction mechanisms of amino acids and reactive oxygen species (ROS) in seconds based on the data obtained from the reactive molecular dynamics (MD) simulations, which are performed to probe the interaction of five types of amino acids with various ROS on the timescale of hundreds of picoseconds but with the huge computational load of several days. The oxidative reactions typically start with H‐abstraction, and the details of the breaking and formation of chemical bonds are revealed; the modification types, such as nitrosylation, hydroxylation, and carbonylation, can be observed. The dose effects of ROS are also investigated by varying the number of ROS in the simulation box, indicating agreement with the experimental observation. To overcome the limits of timescales and the size of molecular systems in reactive MD simulations, a deep neural network (DNN) with five hidden layers is constructed according to the reaction data and employed to predict the type of oxidative modification and the probability of occurrence only in seconds as the dose of ROS varies. The well‐trained DNN can effectively and accurately predict the oxidative processes and productions, which greatly improves the computational efficiency by almost ten orders of magnitude compared with the reactive MD simulation. This study shows the great potential of ML technology to efficiently unveil the underpinning mechanisms in plasma medicine based on the data from reactive MD simulations or experimental measurements.","PeriodicalId":20135,"journal":{"name":"Plasma Processes and Polymers","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140585897","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xuming Zhang, Yun Shan, Zhi Sun, Hua Pan, Liancheng Zhang, Zuchao Zhu, Fada Feng, Jingyi Han, Kai Li
Plasma‐induced CO2 hydrogenation process has received much attention, while the related plasma chemistry has not been profoundly explored. Herein, electron‐induced and thermochemical effects on CO2 hydrogenation in a dielectric barrier discharge reactor were investigated. The temperatures for the discharge pattern transition for CO2/H2, CO2/H2/N2, CO2/H2/Ar, and CO2/H2/He mixtures were 623, 623, 600, and 600 K, respectively. CO2 conversion was controlled by electron‐induced reactions and was sensitive to discharge pattern and electron density but not electron energy. In contrast, product formation was governed by the thermo‐induced chemistry. These results are useful for a better understanding of plasma‐induced CO2 hydrogenation.
{"title":"Mechanism of plasma chemistry in CO2 hydrogenation using a dielectric barrier discharge reactor","authors":"Xuming Zhang, Yun Shan, Zhi Sun, Hua Pan, Liancheng Zhang, Zuchao Zhu, Fada Feng, Jingyi Han, Kai Li","doi":"10.1002/ppap.202300215","DOIUrl":"https://doi.org/10.1002/ppap.202300215","url":null,"abstract":"Plasma‐induced CO<jats:sub>2</jats:sub> hydrogenation process has received much attention, while the related plasma chemistry has not been profoundly explored. Herein, electron‐induced and thermochemical effects on CO<jats:sub>2</jats:sub> hydrogenation in a dielectric barrier discharge reactor were investigated. The temperatures for the discharge pattern transition for CO<jats:sub>2</jats:sub>/H<jats:sub>2</jats:sub>, CO<jats:sub>2</jats:sub>/H<jats:sub>2</jats:sub>/N<jats:sub>2</jats:sub>, CO<jats:sub>2</jats:sub>/H<jats:sub>2</jats:sub>/Ar, and CO<jats:sub>2</jats:sub>/H<jats:sub>2</jats:sub>/He mixtures were 623, 623, 600, and 600 K, respectively. CO<jats:sub>2</jats:sub> conversion was controlled by electron‐induced reactions and was sensitive to discharge pattern and electron density but not electron energy. In contrast, product formation was governed by the thermo‐induced chemistry. These results are useful for a better understanding of plasma‐induced CO<jats:sub>2</jats:sub> hydrogenation.","PeriodicalId":20135,"journal":{"name":"Plasma Processes and Polymers","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140585506","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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