QLS-CMSP Joint seminar (Ali Rajabpour) on 13 June 2022 at 10.00 CET

[Quantitative Life Sciences]

Dear All,

On Monday, 13 June at 10:00 CET, in the Central area, 2nd floor, old 
SISSA building, Via Beirut, 2

  Ali Rajabpour (IKIU, Qazvin, and ASCL, School of Nano-Science, IPM, 
Tehran, Iran) will give a seminar titled:

*******************Thermal relaxation of a hot nano/bio-particle into 
the water from an atomistic classical view*


Abstract:

Knowing the thermal relaxation of amino acids as the building blocks of 
bio-molecules and proteins can provide a better understanding of how a 
bio-molecule dissipates heat when chemical and photochemical reactions 
occur at specific spots. In this talk, I will show our recent results 
about the thermal relaxation of 20 naturally occurring amino acids in 
water and in lysozyme protein using transient nonequilibrium molecular 
dynamics [1]. The relationship between the cooling time of amino acids 
to the solvent-accessible surface area of a sample protein in water is 
discussed. Our finding might help to analyze the function of 
water-surrounded amino acids, proteins, and bio-molecules in the face of 
temperature gradients, which have a wide range of applications, 
including cancer thermotherapy. I also present how to calculate the 
interfacial thermal conductance (Kapitza conductance) between different 
nanoparticles and water by equilibrium and non-equilibrium simulation 
techniques in both steady and unsteady state conditions [2]. These 
nanoparticles include gold, silver, graphene flakes and titanium 
dioxide, and amino acids. The effect of size, hydrophilicity, 
hydrophobicity, the contribution of van der Waals and polar 
interactions, as well as the effects of electric charges on 
nanoparticles and the presence of ions in water are investigated [3-5].

/
//References:/

[1] H Hamzi, A Rajabpour, É Roldán, A Hassanali,“Learning the 
Hydrophobic, Hydrophilic, and Aromatic Character of Amino Acids from 
Thermal Relaxation and Interfacial Thermal Conductance” /J. Phys. Chem. 
B./126 (2022) 670-678

[2] A Rajabpour, R Seif, S Arabha, MM Heyhat, S Merabia, A Hassanali, 
“Thermal transport at a nanoparticle-water interface: A molecular 
dynamics and continuum modeling study” /J. of Chem. Phys./ 150 (2019) 114701

[3] R Rabani, MH Saidi, L Joly, S Merabia, A Rajabpour, “Enhanced local 
viscosity around colloidal nanoparticles probed by equilibrium molecular 
dynamics simulations” /J. of Chem. Phys./ 155 (2021) 174701

[4] F Jabbari, A Rajabpour, S Saedodin, S Wongwises, “Effect of 
water/carbon interaction strength on interfacial thermal resistance and 
the surrounding molecular nanolayer of CNT and graphene flake” /J. of 
Molecular Liquids /282 (2019) 197-204.

[5] MM Heyhat, M Abbasi, A Rajabpour, “Importance of nanolayer formation 
in nanofluid properties: Equilibrium molecular dynamic simulations for 
Ag-water nanofluid” /J. Molecular Liquids/ 333 (2021) 115966

You are all most welcome to attend!

Indico page: https://indico.ictp.it/event/9976/


<https://zoom.us/j/475819702>


Best regards,

Erica


-- 
Erica Sarnataro
Group Secretary
Quantitative Life Sciences
The Abdus Salam International Centre for Theoretical Physics (ICTP)
Trieste,  Italy
Tel. +39-040-2240623
www.ictp.it/research/qls.aspx
e-mail:qls at ictp.it