CMSP Seminar (Atomistic Simulation Webinar Series): Nuclear Quantum Effects in Hydrogen-Bonded Systems: A Path Integral Molecular Dynamics Study
Starts 12 Apr 2023 11:00
Ends 12 Apr 2023 12:00
Central European Time
Luigi Stasi Seminar Room + Zoom
Nuclei, like electrons, are quantum mechanical objects. However, their heavy mass usually results in low de Broglie wavelength. Hence, the nuclei are usually highly localized and in most cases behave as a classical particle. Yet, for light nuclei (like hydrogen) or at low temperatures the quantum nature becomes dominant in many cases. The quantum effects of the nuclei are manifested through effects like zero-point energy, tunnelling, coherence, and exchange, which are commonly referred to as “Nuclear Quantum Effects" (NQE). Hydrogen, the lightest nuclei in the periodic table, shows significant 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 in enzyme catalysis, isotopic substitution to increase the antiferro-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.