Acknowledgements & Computational Resources References [1] Tan C. and McClements D. J., Foods , Apr. 2021, vol. 10, no. 4, p. 812 [2] Bai L., Huan S., Rojas O. J., and McClements D. J, J. Agric. Food Chem., Aug. 2021, vol. 69, no. 32, pp. 8944–8963. [3] Posocco P., Perazzo A., Preziosi V., Laurini E., Pricl S., and Guido S., RSC Adv., 2016 vol. 6, no. 6, pp. 4723–4729. [4] Yamashita Y., Miyahara R., and Sakamoto K., Cosmetic Science and Technology, Elsevier, 2017, pp. 489–506. [5] Álvarez Vanegas M. et al., J Mol Model, Dec. 2013, vol. 19, no. 12, pp. 5539–5543. Methodology Stability and Interfacial Phenomena of W/O Emulsions via Molecular Dynamics Luís G. Gómez Martínez1,4, Deisy G. Giraldo3,4, Marianny Y. Combariza2,5, Cristian Blanco Tirado2,5 & Aldo F. Combariza1,4 1 Departamento de Biología Y Química, Facultad de Educación y Ciencias, Universidad de Sucre. 2 Escuela de Química, Facultad de Ciencias, Universidad Industrial de Santander (UIS). 3 Institut des Sciences Analytiques et de Physico-chimie pour l’Environnement et les Matériaux, Université de Pau et des Pays de l’Adour. 4 Grupo de Investigación en Modelamiento Molecular y Simulación Computacional In silico, Universidad de Sucre. 5 Grupo de Investigación en Fisicoquímica Teórica y Experimental GIFTEX, Universidad Industrial de Santander. e-mail: luis.gomez@unisucrevirtual.edu.co , aldo.combariza@unisucrevirtual.edu.co We thank to Universidad de Sucre and Universidad Industrial de Santander for the support and in-silico & GIFTEX Research Group members for their support in the development of this work. We thank to QCC organizing committee for the opportunity to participate in this event. We thank to IAAPP for allowing us the access to INKARI cluster and to Ronald Apaza for his support. We also thank to Dr. Wilson Castro Silupu and Ronald Apaza for allowing us the link to INKARI. Motivation Results and Discussion Preliminary Conclusions Phospholipidic Emulsifier 1-Palmitoyl-2-oleoyl -sn-glycero-3-phosp hocholine (POPC) 1-palmitoyl-2-oleoyl-3-stearoyl-glycerol (POS) 1-palmitoyl-2-oleoyl-3-stearoyl-glycerol (POS) 1,3-Dipalmitoyl-2-oleoylglycerol (POP) 1,3-distearoyl-2-oleoylglycerol (SOS) Main triacylglycerols (TAGs) and Phospholipids present in Theobroma cacao L. Kirkwood-Buff simplified formulation Theoretical Interfacial tension (IFT) of Commercial and Cocoa Emulsions ( mN m) IFT γ of Pattern Commercial Emulsion: 2.74 mN m IFT γ of Pattern Cocoa Emulsion: 1.98 mN m Experimental IFT γ of Oil (Sunflower) and Water: 24.80 In which we consider the tangential componentes (Pt = Pxx + Pyy)/2) and the normal component (PN = Pzz) to the interfacial plane of Cauchy Stress Tensor. Water in Oil (W/O) Emulsion Oil in Water (O/W) Emulsion Mix Emulsification CHARMM-GUI Effective Simulation Input Generator and More Automated Topology Builder (ATB) and Repository Visual Molecular Dynamics Phosphatidylcholine (PC) Phosphatidylethanolamine (PE) Phosphatidylserine (PS) Phosphatidylglycerol (PG) Phosphatidylinositol (PI) Phosphatidic acid (PA) Temperature: 298 K Pressure: 1 Bar Force Field: CHARMM36 Statistical Ensemble: NVT (for minimization) & NPT (for equilibration and production simulations) GROMACS Version: 2019.3 Water Model: TIP3P Finally we run a simulation of production of 50 ns, NPT ensemble, under normal conditions of pressure and temperature Then we run a minimization of 10.000 nsteps (step size 2fs, 20 ps) within the NVT ensemble and six different equilibrations of 125.000 nsteps (250 ps) NPT ensemble under normal conditions of pressure and temperature Analysis of MD Trajectories System setup CHARMM-GUI TAG’s Topology files of molecules We select/download the TAG’s topology files (SOS and POP) from the ATB repository to set up the simulation cell ● MD simulations and trajectories showed that initial system of cocoa emulsions (with pure components) were well-equilibrated and the IFT values were ranged between 1-10 mN/m which are good values for emulsions. ● RDF graph showed pea