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Rotational Mechanism of Ammonium Ion in Water and Methanol
Qiang Zhang*,Yang Du,Chen Chen,Wei Zhuang*
Author NameAffiliationE-mail
Qiang Zhang* Department of Chemistry, Bohai University, Jinzhou 121013, China zhangqiang@bhu.edu.cn 
Yang Du Department of Chemistry, Bohai University, Jinzhou 121013, China  
Chen Chen Department of Chemistry, Bohai University, Jinzhou 121013, China  
Wei Zhuang* State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China wzhuang@fjirsm.ac.cn 
Abstract:
Dynamics of ammonium and ammonia in solutions is closely related to the metabolism of ammoniac compounds, therefore plays an important role in various biological processes. NMR measurements indicated that the reorientation dynamics of NH4+ is faster in its aqueous solution than in methanol, which deviates from the Stokes-Einstein-Debye rule since water has higher viscosity than methanol. To address this intriguing issue, we herein study the reorientation dynamics of ammonium ion in both solutions using numerical simulation and an extended cyclic Markov chain model. An evident decoupling between translation and rotation of methanol is observed in simulation, which results in the deviation of reorientation from the Stokes-Einstein-Debye rule. Slower hydrogen bond (HB) switchings of ammonium with methanol comparing to that with water, due to the steric effect of the methyl group, remarkably retards the jump rotation of ammonium. The observations herein provide useful insights into the dynamic behavior of ammonium in the heterogeneous environments including the protein surface or protein channels.
Key words:  Ammonium  Jump rotation  Hydrogen bond switching  Methanol  Molecular dynamics simulation
FundProject:This work was supported by the National Key Research and Development Program of China (2017YFA0206801), the Strategic Priority Research Program of the Chinese Academy of Sciences (XDB20000000 and XDB10040304), and the National Natural Science Foundation of China (No.21373201 and No.21433014).
铵根离子在水和甲醇溶液中的转动机制
张强*,杜阳,陈晨,庄巍*
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DOI:10.1063/1674-0068/31/cjcp1806144
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