NDLI: AB Initio Simulation on Grotthuss Mechanism

Content Provider	The American Society of Mechanical Engineers (ASME) Digital Collection
Author	Han, Jiahua Liu, Hongtan
Copyright Year	2005
Abstract	Ab initio simulations on Grotthuss mechanism have been carried out. Using the simulation results together with the existing experimental data, all the popular propositions for Grotthuss mechanism, including the one recently proposed by Noam [1], have been checked. Combining with the charge distribution calculation and the movement of the positive charge center inside the protonated water cluster during the proton diffusion process, only one mechanism is shown probable, while all the other proposed mechanisms are excluded. According to this probable mechanism, the high mobility of proton inside water is caused by the high diffusion rate of H5O2+, while the diffusion of H5O2+ is mainly induced by the thermal movement of water molecules at the second solvation shell of H5O2+ cation and the Zundel polarization inside the cation ion. Furthermore, the external field and thermo-dynamic effects play important roles during the transport process by affecting the reorientation of water molecules at the neighborhood of the second solvation shell of H5O2+ to induce the Zundel polarization and by providing the energy for the cleavage of the hydrogen bond between a newly formed water molecule and H5O2+. Because the weight (fraction) of H5O2+ among protonated water clusters decreases as temperature increases, this proposed mechanism is considered to play the dominant role only when temperature is below 572 K, above which, protons transport by other mechanisms become dominant.
Sponsorship	Advanced Energy Systems Division
Starting Page	449
Ending Page	453
Page Count	5
File Format	PDF
ISBN	0791842118
DOI	10.1115/IMECE2005-81340
e-ISBN	0791837696
Volume Number	Advanced Energy Systems
Conference Proceedings	ASME 2005 International Mechanical Engineering Congress and Exposition
Language	English
Publisher Date	2005-11-05
Publisher Place	Orlando, Florida, USA
Access Restriction	Subscribed
Subject Keyword	Water Protons Mechanical admittance Temperature Diffusion processes Shells Diffusion (physics) Polarization (waves) Polarization (electricity) Simulation results Simulation Polarization (light) Hydrogen bonds Weight (mass) Transport processes
Content Type	Text
Resource Type	Article

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1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
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