Ab initio metadynamics study on hydronium ion dynamics at acid-functionalized interfaces: effect of surface group density

Literature Information

Publication Date 2014-09-29
DOI 10.1039/C4CP02937B
Impact Factor 3.676
Authors

Swati Vartak, Anatoly Golovnev, Ata Roudgar, Michael Eikerling


View Original

Abstract

This article presents an ab initio metadynamics study of elementary hydronium ion transitions at dense arrays of surface groups with sulfonic acid head groups. Calculations simulate minimally hydrated conditions of the interfacial ionic system. The specific focus is on the influence of the surface group density on hydronium ion transport. Results reveal a high sensitivity of the activation free energy of hydronium translocations to the surface group density. A spontaneous concerted transition with low activation barrier is found at a surface group separation of 6.8 Å. When hydroniums translocate concertedly, the activation barrier of the transition drops by more than a factor of two to the value of 0.25 eV. An approach is presented to determine interaction constants of hydronium ions and anionic surface groups as well as the surface group flexibility from the analysis of frequency spectra. These properties are discussed in the context of a recently developed soliton theory of interfacial proton transport.

Related Literature

Hierarchical self-assembly in polymeric complexes: Towards functional materials

Olli Ikkala, Gerrit ten Brinke

2004-09-16 Feature Article

DOI: 10.1039/B403983A

Facile deposition of copper-doped diamond-like carbon nanocomposite films by a liquid-phase electrochemical route

Heqing Jiang, Lina Huang, Zhijun Zhang, Tao Xu, Weimin Liu

2004-08-19 Communication

DOI: 10.1039/B408497G

Secondary coordination sphere controlled reversible geometry reorganisations in copper(ii) complexes

John Fielden, De-Liang Long, Leroy Cronin

2004-08-20 Communication

DOI: 10.1039/B407229D

A robust, porous, cationic silver(i) 3,5-diphenyl-1,2,4-triazolate framework with a uninodal 49.66 net

Guang Yang, Raphael G. Raptis

2004-08-13 Communication

DOI: 10.1039/B404269G

Bundles of identical double-walled carbon nanotubes

J.-F. Colomer, L. Henrard, P. Launois, G. Van Tendeloo, A. A. Lucas, Ph. Lambin

2004-09-30 Communication

DOI: 10.1039/B410930A

A new packing motif for para-sulfonatocalix[4]arene: the solid state structure of the para-sulfonatocalix[4]arene d-arginine complex

Adina Lazar, Eric Da Silva, Alda Navaza, Carole Barbey, Anthony W. Coleman

2004-08-20 Communication

DOI: 10.1039/B408863H

Structurally diverse Rh(i) and Mn(i) complexes derived from the new ambidentate indeneligand, (1-{iPr2P(S)}-2-{NMe2})C9H6

Dominik Wechsler, Robert McDonald, Michael J. Ferguson, Mark Stradiotto

2004-09-21 Communication

DOI: 10.1039/B410328A

First lanthanide dipolar complexes for second-order nonlinear optics

Katell Sénéchal, Loïc Toupet, Isabelle Ledoux, Joseph Zyss, Hubert Le Bozec, Olivier Maury

2004-09-08 Communication

DOI: 10.1039/B407073A

Assembly of large simple 1D and rare polycatenated 3D molecular ladders from T-shaped building blocks containing a new, long N,N′-bidentate ligand

Cheng-Yong Su, Andrea M. Goforth, Mark D. Smith, Hans-Conrad zur Loye

2004-08-20 Communication

DOI: 10.1039/B406126H

You might also like

Compound Q&A

What are the main uses of (3alpha,5alpha)-3-Hydroxypregnane-11,20-dione (CAS: 23930-19-0)?

(3alpha,5alpha)-3-Hydroxypregnane-11,20-dione is primarily used in the pharmaceu...

23930-19-0(3alpha,5alpha)-3-Hy...
Compound Q&A

What is the market or research trend for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4)?

The market for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4) is ...

546141-56-44-Amino-6-chloro-2-p...
Compound Q&A

Are there alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in synthesis?

Alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in ...

24472-88-6(2-Benzoylethyl)trim...
Compound Q&A

Is N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) safe?

N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) is generally safe...

393-12-4N-[4-Nitro-3-(triflu...
Compound Q&A

Are there alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-14-5) in synthesis?

There are alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-...

4605-14-5N,N'-Bis(3-aminoprop...
Compound Q&A

What precautions should be taken when handling Aluminium trihexadecanoate (CAS: 555-35-1)?

When handling Aluminium trihexadecanoate, it is important to use appropriate per...

555-35-1Aluminium trihexadec...
Compound Q&A

What is (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid (CAS: 52188-11-1)?

(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid is a chemical compound ...

52188-11-1(1,1-Dioxido-3-oxo-1...
Compound Q&A

Are there alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) in synthesis?

Several alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) can be used in...

3123-97-55,5-dimethyloxolan-2...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.