Modelling uranyl chemistry in liquid ammonia from density functional theory

Nicolas Sieffert; Amol Thakkar; Michael Buehl

doi:10.1039/C8CC05382K

Modelling uranyl chemistry in liquid ammonia from density functional theory

Nicolas Sieffert, Amol Thakkar, Michael Buehl^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

We developed a computationally‐efficient protocol based on Density Functional Theory (DFT) and a continuum solvation model (CSM) to predict reaction free energies of complexation reactions of uranyl in liquid ammonia. Several functionals have been tested against CCSD(T) and different CSMs have been assessed relative to Car‐Parrinello Molecular Dynamics (CPMD) simulations in explicit solvent.

Original language	English
Pages (from-to)	10431-10434
Journal	Chemical Communications
Volume	54
Issue number	74
Early online date	21 Aug 2018
DOIs	https://doi.org/10.1039/C8CC05382K
Publication status	Published - 21 Sept 2018

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10.1039/C8CC05382K

pubUO2NH3-ChemComm-AcceptedMS
© 2018 the Authors. This work has been made available online in accordance with the publisher’s policies. This is the author created accepted version manuscript following peer review and as such may differ slightly from the final published version. The final published version of this work is available at https://doi.org/10.1039/C8CC05382K
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Michael Buehl
- mb105st-andrews.acuk
- School of Chemistry - Professor
- EaSTCHEM
Person: Academic

Cite this

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title = "Modelling uranyl chemistry in liquid ammonia from density functional theory",

abstract = "We developed a computationally‐efficient protocol based on Density Functional Theory (DFT) and a continuum solvation model (CSM) to predict reaction free energies of complexation reactions of uranyl in liquid ammonia. Several functionals have been tested against CCSD(T) and different CSMs have been assessed relative to Car‐Parrinello Molecular Dynamics (CPMD) simulations in explicit solvent.",

author = "Nicolas Sieffert and Amol Thakkar and Michael Buehl",

note = "N. S. thanks the Univ. Grenoble Alpes, the CNRS, the ICMG FR 2607 and the PCECIC and Froggy platforms of the CIMENT infrastructure (project “liqsim”). The work has been performed under the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme; the authors thank EaStCHEM and EPCC for computer resources and technical support.",

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doi = "10.1039/C8CC05382K",

language = "English",

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T1 - Modelling uranyl chemistry in liquid ammonia from density functional theory

AU - Sieffert, Nicolas

AU - Thakkar, Amol

AU - Buehl, Michael

N1 - N. S. thanks the Univ. Grenoble Alpes, the CNRS, the ICMG FR 2607 and the PCECIC and Froggy platforms of the CIMENT infrastructure (project “liqsim”). The work has been performed under the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme; the authors thank EaStCHEM and EPCC for computer resources and technical support.

PY - 2018/9/21

Y1 - 2018/9/21

N2 - We developed a computationally‐efficient protocol based on Density Functional Theory (DFT) and a continuum solvation model (CSM) to predict reaction free energies of complexation reactions of uranyl in liquid ammonia. Several functionals have been tested against CCSD(T) and different CSMs have been assessed relative to Car‐Parrinello Molecular Dynamics (CPMD) simulations in explicit solvent.

AB - We developed a computationally‐efficient protocol based on Density Functional Theory (DFT) and a continuum solvation model (CSM) to predict reaction free energies of complexation reactions of uranyl in liquid ammonia. Several functionals have been tested against CCSD(T) and different CSMs have been assessed relative to Car‐Parrinello Molecular Dynamics (CPMD) simulations in explicit solvent.

U2 - 10.1039/C8CC05382K

DO - 10.1039/C8CC05382K

M3 - Article

SN - 1359-7345

VL - 54

SP - 10431

EP - 10434

JO - Chemical Communications

JF - Chemical Communications

IS - 74

ER -

Modelling uranyl chemistry in liquid ammonia from density functional theory

Abstract

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Michael Buehl

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