Density functional molecular dynamics simulations investigation of proton transfer and inter-molecular reorientation under external electrostatic field perturbation: Case studies for water and imidazole systems

Proton transfer is a governing factor in the proton exchange efficiency in membrane fuel cells (PEMFCs), which are an alternative environmentally friendly resource. To develop the capacity of the PEMFC system, anhydrous membranes containing imidazole groups have garnered much interest. In this resea...

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Main Authors:	Piyarat Nimmanpipug, Janchai Yana, Vannajan Sanghiran Lee, Sornthep Vannarat, Suwabun Chirachanchai, Kohji Tashiro
Format:	Journal
Published:	2018
Subjects:	Chemistry Energy Engineering
Online Access:	https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84872090852&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/52407
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Institution:	Chiang Mai University

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spelling	th-cmuir.6653943832-524072018-09-04T09:27:22Z Density functional molecular dynamics simulations investigation of proton transfer and inter-molecular reorientation under external electrostatic field perturbation: Case studies for water and imidazole systems Piyarat Nimmanpipug Janchai Yana Vannajan Sanghiran Lee Sornthep Vannarat Suwabun Chirachanchai Kohji Tashiro Chemistry Energy Engineering Proton transfer is a governing factor in the proton exchange efficiency in membrane fuel cells (PEMFCs), which are an alternative environmentally friendly resource. To develop the capacity of the PEMFC system, anhydrous membranes containing imidazole groups have garnered much interest. In this research, the relationship between the hydrogen bond networks, including the consequent packing structure, and the proton conductivity of water and imidazole (Im) systems have been systematically studied. The effect of external electrostatic perturbation was investigated in (H2O)H+⋯H2O, (Im)H+⋯Im, bulk water, and imidazole superlattice systems. In all of these cases, the application of an electric field in a direction opposite to that of the overall system dipole significantly reduces the activation barrier for proton transport. In isolated systems, (H2O)H+⋯H2O and (Im)H+⋯Im, the preferred orientation angle between the neighbouring molecules was 90°. From density functional molecular dynamics simulations of the bulk system, the proton diffusion coefficient was found to increase under the perturbation by the applied electric fields in range of 1.29 × 107to 3.86 × 107V cm-1(0.0025-0.0075 a.u.) for both water and imidazole. To trace the efficient proton transfer, the proton movement trajectory was explicitly analysed in detail. Interestingly, a tilted proton hopping direction was found for imidazole crystal. © 2012 Elsevier B.V. All rights reserved. 2018-09-04T09:24:53Z 2018-09-04T09:24:53Z 2013-01-14 Journal 03787753 2-s2.0-84872090852 10.1016/j.jpowsour.2012.12.012 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84872090852&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/52407
institution	Chiang Mai University
building	Chiang Mai University Library
country	Thailand
collection	CMU Intellectual Repository
topic	Chemistry Energy Engineering
spellingShingle	Chemistry Energy Engineering Piyarat Nimmanpipug Janchai Yana Vannajan Sanghiran Lee Sornthep Vannarat Suwabun Chirachanchai Kohji Tashiro Density functional molecular dynamics simulations investigation of proton transfer and inter-molecular reorientation under external electrostatic field perturbation: Case studies for water and imidazole systems
description	Proton transfer is a governing factor in the proton exchange efficiency in membrane fuel cells (PEMFCs), which are an alternative environmentally friendly resource. To develop the capacity of the PEMFC system, anhydrous membranes containing imidazole groups have garnered much interest. In this research, the relationship between the hydrogen bond networks, including the consequent packing structure, and the proton conductivity of water and imidazole (Im) systems have been systematically studied. The effect of external electrostatic perturbation was investigated in (H2O)H+⋯H2O, (Im)H+⋯Im, bulk water, and imidazole superlattice systems. In all of these cases, the application of an electric field in a direction opposite to that of the overall system dipole significantly reduces the activation barrier for proton transport. In isolated systems, (H2O)H+⋯H2O and (Im)H+⋯Im, the preferred orientation angle between the neighbouring molecules was 90°. From density functional molecular dynamics simulations of the bulk system, the proton diffusion coefficient was found to increase under the perturbation by the applied electric fields in range of 1.29 × 107to 3.86 × 107V cm-1(0.0025-0.0075 a.u.) for both water and imidazole. To trace the efficient proton transfer, the proton movement trajectory was explicitly analysed in detail. Interestingly, a tilted proton hopping direction was found for imidazole crystal. © 2012 Elsevier B.V. All rights reserved.
format	Journal
author	Piyarat Nimmanpipug Janchai Yana Vannajan Sanghiran Lee Sornthep Vannarat Suwabun Chirachanchai Kohji Tashiro
author_facet	Piyarat Nimmanpipug Janchai Yana Vannajan Sanghiran Lee Sornthep Vannarat Suwabun Chirachanchai Kohji Tashiro
author_sort	Piyarat Nimmanpipug
title	Density functional molecular dynamics simulations investigation of proton transfer and inter-molecular reorientation under external electrostatic field perturbation: Case studies for water and imidazole systems
title_short	Density functional molecular dynamics simulations investigation of proton transfer and inter-molecular reorientation under external electrostatic field perturbation: Case studies for water and imidazole systems
title_full	Density functional molecular dynamics simulations investigation of proton transfer and inter-molecular reorientation under external electrostatic field perturbation: Case studies for water and imidazole systems
title_fullStr	Density functional molecular dynamics simulations investigation of proton transfer and inter-molecular reorientation under external electrostatic field perturbation: Case studies for water and imidazole systems
title_full_unstemmed	Density functional molecular dynamics simulations investigation of proton transfer and inter-molecular reorientation under external electrostatic field perturbation: Case studies for water and imidazole systems
title_sort	density functional molecular dynamics simulations investigation of proton transfer and inter-molecular reorientation under external electrostatic field perturbation: case studies for water and imidazole systems
publishDate	2018
url	https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84872090852&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/52407
_version_	1681423945516974080

Density functional molecular dynamics simulations investigation of proton transfer and inter-molecular reorientation under external electrostatic field perturbation: Case studies for water and imidazole systems

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