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Charged Substrate and Product Together Contribute Like a Nonreactive Species to the Overall Electrostatic Steering in Diffusion-Reaction Processes
Xu, Jingjie1; Xie, Yan2; Lu, Benzhuo2; Zhang, Linbo2
2016-08-25
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
ISSN1520-6106
Volume120Issue:33Pages:8147-8153
AbstractThe Debye-Huckel limiting law is used to study the binding kinetics of substrate-enzyme system as well as to estimate the reaction rate of a electrostatically steered diffusion-controlled reaction process. It is based on a linearized Poisson-Boltzmann model and known for its accurate predictions in dilute solutions. However, the substrate and product particles are in nonequilibrium states and are possibly charged, and their contributions to the total electrostatic field cannot be. explicitly studied in the Poisson-Boltzmann model. Hence the influences of substrate and product on reaction rate coefficient were not known. In this work, we consider all the charged species, including the charged substrate, product, and mobile salt ions in a Poisson-Nernst-Planck model, and then compare the results with previous work The results indicate that both the charged substrate and product can significantly influence the reaction rate coefficient with different behaviors under different setups of computational conditions. It is interesting to find that when substrate and product are both considered, under an overall neutral boundary condition for all the bulk charged species, the,computed reaction rate kinetics recovers a similar Debye-Huckel limiting law again. This phenomenon implies that the charged product counteracts the influence of charged substrate on reaction rate coefficient. Our analysis, discloses the fact that the total charge concentration of substrate and product, though in a nonequilihrium state individually; obeys an equilibrium Boltzmann distribution, and therefore contributes as a normal charged ion species to ionic strength. This explains why the Debye-Huckel limiting law still works in a considerable range of conditions even though the effects of charged substrate and product particles are not specifically and explicitly considered in the theory.
DOI10.1021/acs.jpcb.6b01393
Language英语
Funding ProjectChina NSF[91430215] ; China NSF[91530323] ; China NSF[11321061] ; China NSF[21573274] ; China NSF[91530102] ; National Center for Mathematics and Interdisciplinary Sciences (NCMIS) of Chinese Academy of Sciences (CAS) ; NCMIS of CAS
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000382180200010
PublisherAMER CHEMICAL SOC
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Document Type期刊论文
Identifierhttp://ir.amss.ac.cn/handle/2S8OKBNM/23350
Collection计算数学与科学工程计算研究所
Affiliation1.Univ Sci & Technol China, Sch Math Sci, Hefei, Peoples R China
2.Chinese Acad Sci, Acad Math & Syst Sci, State Key Lab Sci & Engn Comp, Beijing, Peoples R China
Recommended Citation
GB/T 7714
Xu, Jingjie,Xie, Yan,Lu, Benzhuo,et al. Charged Substrate and Product Together Contribute Like a Nonreactive Species to the Overall Electrostatic Steering in Diffusion-Reaction Processes[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2016,120(33):8147-8153.
APA Xu, Jingjie,Xie, Yan,Lu, Benzhuo,&Zhang, Linbo.(2016).Charged Substrate and Product Together Contribute Like a Nonreactive Species to the Overall Electrostatic Steering in Diffusion-Reaction Processes.JOURNAL OF PHYSICAL CHEMISTRY B,120(33),8147-8153.
MLA Xu, Jingjie,et al."Charged Substrate and Product Together Contribute Like a Nonreactive Species to the Overall Electrostatic Steering in Diffusion-Reaction Processes".JOURNAL OF PHYSICAL CHEMISTRY B 120.33(2016):8147-8153.
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