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Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate

[Image: see text] A computationally affordable approach, based on quasi-harmonic lattice dynamics, is presented for the quantum-mechanical calculation of thermoelastic moduli of flexible, stimuli-responsive, organic crystals. The methodology relies on the simultaneous description of structural chang...

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Autores principales: Maul, Jefferson, Ongari, Daniele, Moosavi, Seyed Mohamad, Smit, Berend, Erba, Alessandro
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7901648/
https://www.ncbi.nlm.nih.gov/pubmed/32969662
http://dx.doi.org/10.1021/acs.jpclett.0c02762
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author Maul, Jefferson
Ongari, Daniele
Moosavi, Seyed Mohamad
Smit, Berend
Erba, Alessandro
author_facet Maul, Jefferson
Ongari, Daniele
Moosavi, Seyed Mohamad
Smit, Berend
Erba, Alessandro
author_sort Maul, Jefferson
collection PubMed
description [Image: see text] A computationally affordable approach, based on quasi-harmonic lattice dynamics, is presented for the quantum-mechanical calculation of thermoelastic moduli of flexible, stimuli-responsive, organic crystals. The methodology relies on the simultaneous description of structural changes induced by thermal expansion and strain. The complete thermoelastic response of the mechanically flexible metal–organic copper(II) acetylacetonate crystal is determined and discussed in the temperature range 0–300 K. The elastic moduli do not just shrink with temperature but they do so anisotropically. The present results clearly indicate the need for an explicit account of thermal effects in the simulation of mechanical properties of elastically flexible organic materials. Indeed, predictions from standard static calculations on this flexible metal–organic crystal are off by up to 100%.
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spelling pubmed-79016482021-02-24 Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate Maul, Jefferson Ongari, Daniele Moosavi, Seyed Mohamad Smit, Berend Erba, Alessandro J Phys Chem Lett [Image: see text] A computationally affordable approach, based on quasi-harmonic lattice dynamics, is presented for the quantum-mechanical calculation of thermoelastic moduli of flexible, stimuli-responsive, organic crystals. The methodology relies on the simultaneous description of structural changes induced by thermal expansion and strain. The complete thermoelastic response of the mechanically flexible metal–organic copper(II) acetylacetonate crystal is determined and discussed in the temperature range 0–300 K. The elastic moduli do not just shrink with temperature but they do so anisotropically. The present results clearly indicate the need for an explicit account of thermal effects in the simulation of mechanical properties of elastically flexible organic materials. Indeed, predictions from standard static calculations on this flexible metal–organic crystal are off by up to 100%. American Chemical Society 2020-09-24 2020-10-15 /pmc/articles/PMC7901648/ /pubmed/32969662 http://dx.doi.org/10.1021/acs.jpclett.0c02762 Text en Made available through a Creative Commons CC-BY License (http://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html)
spellingShingle Maul, Jefferson
Ongari, Daniele
Moosavi, Seyed Mohamad
Smit, Berend
Erba, Alessandro
Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate
title Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate
title_full Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate
title_fullStr Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate
title_full_unstemmed Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate
title_short Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate
title_sort thermoelasticity of flexible organic crystals from quasi-harmonic lattice dynamics: the case of copper(ii) acetylacetonate
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7901648/
https://www.ncbi.nlm.nih.gov/pubmed/32969662
http://dx.doi.org/10.1021/acs.jpclett.0c02762
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