CMSP Seminar (Atomistic Simulation Seminar Series) 13 March, 11:00hrs, by Dr Alhadji Malloum

[CMSP Seminars Secretariat]

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CMSP Seminar (Atomistic Simulation Seminar Series)
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*Wednesday, 13 March 2024, 11:00 hrs*
*/Luigi Stasi Seminar Room (Leonardo Building, first floor)/*/
/
/Zoom registration link: 
https://zoom.us/meeting/register/tJMpf-CorT0pEtWnaPyfrbX1otmigXiPSxqv<https://zoom.us/meeting/register/tJAudumhqT4qEt0GIccxh3tS2MirPajONYaO>
<https://zoom.us/meeting/register/tJMpf-CorT0pEtWnaPyfrbX1otmigXiPSxqv> /

Speaker:*  Alhadji Malloum * (University of the Free State, South Africa)

Title: *Modelling the Liquid Phase Using Molecular Clusters*

Abstract:

Molecular clusters can be used to model the liquid phase to describe 
several processes in liquid solvents. In this talk, I will present four 
cases in which molecular clusters have been used to predict some 
properties of processes taking place in liquid solvents. The first case 
is the solvation free energy of the proton in a given liquid solvent. We 
used a scheme initially proposed by Tawa and coworkers ^[1] to evaluate 
the proton's solvation free energy in ammonia and methanol at various 
temperatures ^[2, 3] . In the second case, we adapted Tawa's scheme to 
evaluate the proton transfer free energy and enthalpy at the interface 
of two solvents (water-ammonia and water-acetonitrile) ^[4] . In the 
third case, molecular clusters are used to account for the solvent 
effects in the calculation of adsorption energies of pollutants in 
wastewater treatment ^[5] . In the last case, the quantum cluster 
equilibrium (QCE) theory has been applied to estimate the cluster 
population of liquid ethanol. Based on this population, thermodynamic 
properties such as the heat capacity at constant volume/pressure and the 
infrared spectrum of liquid ethanol are estimated ^[6] .

References:

^[1] G.J. Tawa, I.A. Topol, S.K. Burt, R.A. Caldwell, and A.A Rashin, 
Calculation of the aqueous solvation free energy of the proton, J. Chem. 
Phys., 1998, 109, 4852--4863.

^[2] A. Malloum, J.J. Fifen, Z. Dhaouadi, S.G. Nana Engo, and N.-E. 
Jaidane, Solvation energies of the proton in ammonia explicitly versus 
temperature, J. Chem. Phys., 2017, 146, 134308.

^[3] A. Malloum, J.J. Fifen and J. Conradie, Solvation energies of the 
proton in methanol revisited and temperature effects, Phys. Chem. Chem. 
Phys., 2018, 20, 29184.

^[4] A. Malloum, and J. Conradie, Water-ammonia and water-acetonitrile 
proton transfer free energy, J. Mol. Liq., 2020, 318, 114300.

^[5] A. Malloum, and J. Conradie, Adsorption free energy of phenol onto 
coronene: Solvent and temperature effects, J. Mol. Graph. Model., 2023, 
118, 108375

^[6] A. Malloum, Z. Dhaouadi, and J. Conradie, Quantum cluster 
equilibrium prediction of liquid ethanol, J. Mol. Liq., 2023, 387, 122562

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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