Multiscale Modeling - Ella Ivanova

ELLA IVANOVA, New Jersey Institute of Technology

     Abstract Number: 680
     Working Group: Meet the Job Seekers

Abstract
I am Ella Ivanova, currently in my fourth year as a Ph.D. student in Gennady Gor's computational laboratory for porous materials at NJIT. Given that I will be defending at the end of this year, I eagerly anticipate the opportunity to pursue my career as a molecular modeling specialist in chemical engineering and atmospheric phenomena research.

At present, I am actively involved in two major projects at NJIT. The first project focuses on investigating the restructuring process of atmospheric soot. These soot particles consist of fractal aggregates of hundreds of carbon spherical monomers, which undergo restructuring during atmospheric aging due to the condensation of various vapors on their surface. To tackle this challenge, we approach the problem from two angles. Firstly, we employ a thermodynamical approach to predict the restructuring based on environmental conditions numerically. Additionally, we utilize molecular dynamics simulations to gain insights into the driving forces behind the restructuring phenomenon. My second project involves predicting the thermodynamic and transport properties of chemical warfare agents (CWAs) and their simulants. Since CWAs often present in the form of aerosols, the surface tension and viscosity of liquid CWAs are among the key properties which determine aerosol evolution. To achieve this, we employ molecular dynamics simulations to predict the necessary properties; using molecular simulations allows one to minimize the number of costly and dangerous experiments.

Throughout my academic journey at Saint Petersburg State University and New Jersey Institute of Technology, I have contributed significantly to the field, publishing 13 papers and participating in 13 conferences. My expertise has led to invitations for peer reviews in renowned journals in the physical chemistry field. Furthermore, I had the honor of co-organizing the Molecular Simulation Workshop at NJIT in the Spring of 2023 and being a student coordinator for the summer research program 2023 with Bergen Community College. Also, I had the opportunity to teach guest lectures on ChE 775 (Molecular Simulations in Chemical Engineering), ChE 342 (Chemical Engineering Thermodynamics II), and ChE 365 (Chemical Engineering Computing). In addition to teaching experience, I have mentored undergrads and high school students each summer since 2020.


Presently, I am seeking a postdoctoral position in either industry or academia, with a primary interest in aerosol modeling.