Proton transport mechanism of imidazole, triazole and phosphoric acid mixtures from ab initio molecular dynamics simulations
Literature Information
Swagata Pahari, Sudip Roy
We performed first principles molecular dynamics simulations to elucidate the mechanism and role of 1,2,3-triazole in proton transport while it is mixed with phosphoric acid (PA) and a phosphoric acid imidazole mixture. PA doped imidazole based polymer acts as an efficient polyelectrolyte membrane for fuel cells. The conductivity of this membrane increases when triazole is added to the system. For the first time we performed ab initio molecular dynamics simulations of complex mixtures of PA, imidazole and triazole. We have quantitatively estimated the structural diffusion and vehicular motion of protons. We found that upon the addition of triazole in PA and the PA imidazole mixture, the structural diffusion of protons increases significantly. The mechanism of proton transport is different when triazole is added to the mixture. We have also identified two different paths for structural diffusion (constructive and non-constructive) that contribute to long and short range proton transport.
Recommended Journals

Journal of Natural Medicines

Drug Discovery Today

Russian Journal of General Chemistry

Russian Journal of Organic Chemistry

New Journal of Chemistry

Current Opinion in Solid State & Materials Science

Russian Journal of Bioorganic Chemistry

Saudi Pharmaceutical Journal

Russian Journal of Applied Chemistry

Current Opinion in Colloid & Interface Science
Related Literature
Hydrogen storage by physisorption on nanostructured graphite platelets
DOI: 10.1039/B316209E
Reaction route control by microperoxidase-9/CTAB micelle ratios
Tatiana Prieto, Rodrigo O. Marcon, Fernanda M. Prado, Antonio C. F. Caires, Paolo Di Mascio, Sergio Brochsztain, Otaciro R. Nascimento, Iseli L. Nantes
DOI: 10.1039/B601671E
Photoelectrochemically induced periodical deposition patterns of platinum on p-InP. Part 1: experiment and observations
Axel Barkschat, Ludwig Pohlmann, Helmut Tributsch, Jürgen K. Dohrmann
DOI: 10.1039/B212806N
Evolution of nickel speciation during preparation of Ni–SiO2catalysts: effect of the number of chelating ligands in [Ni(en)x(H2O)6−2x]2+ precursor complexes
Ke-Qiang Sun, Eric Marceau, Michel Che
DOI: 10.1039/B513319J
Studies on apparent molar volumes and heat capacities of several pluronics (triblock copolymers) in aqueous solutions of sodium dodecyl sulfate at 298.15 and 318.15 K
Stéphanie Senkov, Alain H. Roux, Geneviève Roux-Desgranges
DOI: 10.1039/B313717A
Preparation and photochemical properties of p-phenylene oligomers encapsulated within faujasite Y
Mercedes Álvaro, Belén Ferrer, Hermenegildo García, Antonio Leyva
DOI: 10.1039/B314477A
High-resolution IRcavity ring-down spectroscopy of jet-cooled free radicals and other species
Shenghai Wu, Patrick Dupré, Terry A. Miller
DOI: 10.1039/B518279D
Luminescence and growth of CdTe quantum dots and clusters
Sander F. Wuister, Floris van Driel, Andries Meijerink
DOI: 10.1039/B211953F
Spontaneous emulsification of detergent solubilized reaction center: protein conformational changes precede droplet growth
Gerardo Palazzo, Antonia Mallardi, Francesco Francia, Manuela Dezi, Giovanni Venturoli, Matteo Pierno, Emanuele Vignati, Roberto Piazza
DOI: 10.1039/B314588N
Urethane cross-linked poly(oxyethylene)/siliceous nanohybrids doped with Eu3+ ions Part 1. Coordinating ability of the host matrix
Verónica de Zea Bermudez, Denis Ostrovskii, M. Cristina Gonçalves, Luís D. Carlos, Rute A. Sá Ferreira, Lucinda Reis, Per Jacobsson
DOI: 10.1039/B308201F
You might also like
Is 6-(3-Fluorophenyl)picolinic acid (CAS: 887982-40-3) safe?
6-(3-Fluorophenyl)picolinic acid is generally considered safe for laboratory use...
What industries use (3R)-3-Pyrrolidinol (CAS: 2799-21-5)?
(3R)-3-Pyrrolidinol is used in the pharmaceutical industry as a precursor for dr...
What precautions should be taken when handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-8)?
When handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-...
How is 1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone (CAS: 90734-71-7) typically synthesized?
1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone is often synthesized via a mult...
What is the market or research trend for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1)?
The market for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1) remains steady,...
What is Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate (CAS: 1019008-21-9)?
Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate is a chemical compound wit...
What regulatory guidelines apply to 1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1)?
1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1) falls under the classi...
Is 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07-4) safe?
The safety of 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07...
Is Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate (CAS: 22785-43-9) safe?
Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate is generally safe when handled wi...
How should 1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine (CAS: 928657-21-0) be stored?
1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine s...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
![4-[(2,4-Dihydroxyphenyl)diazenyl]-5-hydroxy-2,7-naphthalenedisulfonic acid structure 4-[(2,4-Dihydroxyphenyl)diazenyl]-5-hydroxy-2,7-naphthalenedisulfonic acid structure](https://static.chemtradehub.com/structs/362/3627-01-8-79ac.webp)



