CMSP Seminar (Atomistic Simulation Seminar Series) 12 April, 11:00AM, Unmesh Mondal

[CMSP Seminars Secretariat]

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CMSP Seminar (Atomistic Simulation Seminar Series)
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*Wednesday, 12 April 2023, 11:00a.m.*
*IN PERSON: Luigi Stasi Seminar Room (Leonardo Building second floor)*/
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/Zoom registration link: 
https://zoom.us/meeting/register/tJMuceyppjkqH9AM7XMciCoFmXs9j-hXHe6J
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Speaker: *Unmesh Mondal* (ICTP)

Title: *Nuclear Quantum Effects in Hydrogen-Bonded Systems: A Path 
Integral Molecular Dynamics Study**
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Abstract:
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 I_h  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.


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CMSP, Condensed Matter & Statistical Physics Section
http://www.ictp.it/research/cmsp.aspx

The Abdus Salam International Centre for Theoretical Physics
https://www.ictp.it/

    
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