A molecular dynamics calculation of solid phase of malonic acid: role of hydrogen-bond chains and the elastic constants

Perumal, Sathya S R R and Subramanian, Yashonath (2017) A molecular dynamics calculation of solid phase of malonic acid: role of hydrogen-bond chains and the elastic constants. In: JOURNAL OF CHEMICAL SCIENCES, 129 (7, SI). pp. 963-974.

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Abstract

Recent studies suggest that hydrogen bonds, in particular, hydrogen bond chains play an important role in determining the properties of a substance. We report an investigation into the triclinic phase of crystalline malonic acid. One of two intermolecular interaction potentials proposed here is seen to predict the lattice parameters as well as the enthalpy of the triclinic phase in good agreement with experimental data. Structural and dynamic properties are reported. Also reported are the lifetime of the hydrogen bond and hydrogen bond chains of length l along 011] direction where l = 1 to 5. From the temperature dependence of the lifetime we have obtained the activation energies of the chains. We also report the elements of elastic constant tensor. The results show that the presence of the hydrogen bond chain along 011] direction leads to higher value for elastic tensor suggesting a strong correlation between hydrogen bond chains and the elastic constant along that direction. This is consistent with the recent report of Azuri I et al. 2015 Angew. Chem. Int. Ed. Engl. 54 13566 who reported that rather large Young's modulus for certain amino acid crystals.

Item Type:	Journal Article
Publication:	JOURNAL OF CHEMICAL SCIENCES
Additional Information:	Copy right for this article belongs to the INDIAN ACAD SCIENCES, C V RAMAN AVENUE, SADASHIVANAGAR, P B #8005, BANGALORE 560 080, INDIA
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	29 Jul 2017 07:34
Last Modified:	05 Nov 2018 11:53
URI:	http://eprints.iisc.ac.in/id/eprint/57507

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