Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates

Michele Monteferrante; Sara Bonella; Simone Meloni; Eric Vanden-Eijnden; Giovanni Ciccotti

doi:10.1007/978-1-4020-9741-6_13

Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates

Michele Monteferrante, Sara Bonella, Simone Meloni, Eric Vanden-Eijnden, Giovanni Ciccotti

Mathematics

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

Brute force histogram calculation and a recently developed method to efficiently reconstruct the free energy profile of complex systems (the single-sweep method) are combined with ab initio molecular dynamics to study possible local mechanisms for the diffusion of hydrogen in sodium alanates. These compounds may help to understand key properties of solid state hydrogen storage materials. In this work, the identity of a mobile species observed in experiments characterizing the first dissociation reaction of sodium alanates is investigated. The activation barrier of two suggested processes for hydrogen diffusion in Na₃AlH₆ is evaluated and, by comparing our results with available experimental information, we are able to discriminate among them and to show that one is compatible with the observed signal while the other is not.

Original language	English (US)
Title of host publication	Scientific Modeling and Simulations
Editors	Sidney Yip, Tomas Diaz de la Rubia
Pages	187-206
Number of pages	20
DOIs	https://doi.org/10.1007/978-1-4020-9741-6_13
State	Published - 2009

Publication series

Name	Lecture Notes in Computational Science and Engineering
Volume	68 LNCSE
ISSN (Print)	1439-7358

Keywords

Activated processes
Free energy reconstruction
Hydrogen storage
Radial basis reconstruction
Single-sweep method
Sodium alanates
String method
TAMD

ASJC Scopus subject areas

Modeling and Simulation
General Engineering
Discrete Mathematics and Combinatorics
Control and Optimization
Computational Mathematics

Access to Document

10.1007/978-1-4020-9741-6_13

Cite this

Monteferrante, M., Bonella, S., Meloni, S., Vanden-Eijnden, E., & Ciccotti, G. (2009). Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates. In S. Yip, & T. D. de la Rubia (Eds.), Scientific Modeling and Simulations (pp. 187-206). (Lecture Notes in Computational Science and Engineering; Vol. 68 LNCSE). https://doi.org/10.1007/978-1-4020-9741-6_13

Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates. / Monteferrante, Michele; Bonella, Sara; Meloni, Simone et al.
Scientific Modeling and Simulations. ed. / Sidney Yip; Tomas Diaz de la Rubia. 2009. p. 187-206 (Lecture Notes in Computational Science and Engineering; Vol. 68 LNCSE).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Monteferrante, M, Bonella, S, Meloni, S, Vanden-Eijnden, E & Ciccotti, G 2009, Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates. in S Yip & TD de la Rubia (eds), Scientific Modeling and Simulations. Lecture Notes in Computational Science and Engineering, vol. 68 LNCSE, pp. 187-206. https://doi.org/10.1007/978-1-4020-9741-6_13

@inproceedings{7136bae910b4477fa058f5f74a69d6e5,

title = "Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates",

abstract = "Brute force histogram calculation and a recently developed method to efficiently reconstruct the free energy profile of complex systems (the single-sweep method) are combined with ab initio molecular dynamics to study possible local mechanisms for the diffusion of hydrogen in sodium alanates. These compounds may help to understand key properties of solid state hydrogen storage materials. In this work, the identity of a mobile species observed in experiments characterizing the first dissociation reaction of sodium alanates is investigated. The activation barrier of two suggested processes for hydrogen diffusion in Na3AlH6 is evaluated and, by comparing our results with available experimental information, we are able to discriminate among them and to show that one is compatible with the observed signal while the other is not.",

keywords = "Activated processes, Free energy reconstruction, Hydrogen storage, Radial basis reconstruction, Single-sweep method, Sodium alanates, String method, TAMD",

author = "Michele Monteferrante and Sara Bonella and Simone Meloni and Eric Vanden-Eijnden and Giovanni Ciccotti",

year = "2009",

doi = "10.1007/978-1-4020-9741-6_13",

language = "English (US)",

isbn = "9781402097409",

series = "Lecture Notes in Computational Science and Engineering",

pages = "187--206",

editor = "Sidney Yip and {de la Rubia}, {Tomas Diaz}",

booktitle = "Scientific Modeling and Simulations",

}

TY - GEN

T1 - Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates

AU - Monteferrante, Michele

AU - Bonella, Sara

AU - Meloni, Simone

AU - Vanden-Eijnden, Eric

AU - Ciccotti, Giovanni

PY - 2009

Y1 - 2009

N2 - Brute force histogram calculation and a recently developed method to efficiently reconstruct the free energy profile of complex systems (the single-sweep method) are combined with ab initio molecular dynamics to study possible local mechanisms for the diffusion of hydrogen in sodium alanates. These compounds may help to understand key properties of solid state hydrogen storage materials. In this work, the identity of a mobile species observed in experiments characterizing the first dissociation reaction of sodium alanates is investigated. The activation barrier of two suggested processes for hydrogen diffusion in Na3AlH6 is evaluated and, by comparing our results with available experimental information, we are able to discriminate among them and to show that one is compatible with the observed signal while the other is not.

AB - Brute force histogram calculation and a recently developed method to efficiently reconstruct the free energy profile of complex systems (the single-sweep method) are combined with ab initio molecular dynamics to study possible local mechanisms for the diffusion of hydrogen in sodium alanates. These compounds may help to understand key properties of solid state hydrogen storage materials. In this work, the identity of a mobile species observed in experiments characterizing the first dissociation reaction of sodium alanates is investigated. The activation barrier of two suggested processes for hydrogen diffusion in Na3AlH6 is evaluated and, by comparing our results with available experimental information, we are able to discriminate among them and to show that one is compatible with the observed signal while the other is not.

KW - Activated processes

KW - Free energy reconstruction

KW - Hydrogen storage

KW - Radial basis reconstruction

KW - Single-sweep method

KW - Sodium alanates

KW - String method

KW - TAMD

UR - http://www.scopus.com/inward/record.url?scp=78651564521&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=78651564521&partnerID=8YFLogxK

U2 - 10.1007/978-1-4020-9741-6_13

DO - 10.1007/978-1-4020-9741-6_13

M3 - Conference contribution

AN - SCOPUS:78651564521

SN - 9781402097409

T3 - Lecture Notes in Computational Science and Engineering

SP - 187

EP - 206

BT - Scientific Modeling and Simulations

A2 - Yip, Sidney

A2 - de la Rubia, Tomas Diaz

ER -

Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates

Abstract

Publication series

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this