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Nuclear Quantum Effects in Hydrogen-Bonded Systems: A Path Integral Molecular Dynamics Study

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dc.contributor.advisor GHOSH, PRASENJIT
dc.contributor.author MONDAL, UNMESH
dc.date.accessioned 2023-08-07T11:22:23Z
dc.date.available 2023-08-07T11:22:23Z
dc.date.issued 2023-08
dc.identifier.citation 202 en_US
dc.identifier.uri http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/8115
dc.description NA en_US
dc.description.abstract Nuclei, like electrons, are quantum mechanical objects. However, their heavy mass usually results in a short de Broglie wavelength. Hence, the nuclei are usually highly localized and behave as classical particles. Nevertheless, for light nuclei and even for some heavy nuclei at low temperatures, the wave-like property becomes dominant in many cases and manifests as unexpected phenomenon. Typically, quantum fluctuations of the nuclei evince through effects like zero-point energy, tunnelling, etc. Hydrogen, the lightest nuclei in the periodic table, shows significant nuclear quantum effect (NQE). Consequently, physical properties/processes of/in H-bonded systems are affected by NQEs. For example, accurate prediction of heat capacity of water, hydrogen tunnelling affecting the reaction rates in enzyme catalysis, isotopic substitution enhances the antiferroelectric to paraelectric phase transition temperature in hydrogen-bonded ferroelectrics, and concerted tunnelling in Ih phase of ice are some of the manifestations of NQE in hydrogen-bonded system. In this thesis, using path integral molecular dynamics (PIMD) simulations, I have studied the role of NQEs in two systems: (a) a molecular crystal, terephthalic acid (TPA) and (b) an electrochemical metal/water interface, Pt(111)/water. en_US
dc.description.sponsorship IISER Pune en_US
dc.language.iso en en_US
dc.subject Path integral Molecular Dynamics en_US
dc.subject Nuclear Quantum Effects en_US
dc.subject Density Functional Theory en_US
dc.subject QM/MM en_US
dc.title Nuclear Quantum Effects in Hydrogen-Bonded Systems: A Path Integral Molecular Dynamics Study en_US
dc.type Thesis en_US
dc.description.embargo 6 Months en_US
dc.type.degree Int.Ph.D en_US
dc.contributor.department Dept. of Chemistry en_US
dc.contributor.registration 20152031 en_US


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  • PhD THESES [592]
    Thesis submitted to IISER Pune in partial fulfilment of the requirements for the degree of Doctor of Philosophy

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