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

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
 

Zoom registration link:
https://zoom.us/meeting/register/tJMpf-CorT0pEtWnaPyfrbX1otmigXiPSxqv