Surrogate Development for Real Transportation Fuels

Current transportation fuels, such as gasoline, jet fuel, diesel fuel, and even non-petroleum-derived alternative fuels, are very complex mixtures of various classes of hydrocarbons. Fuel surrogates, which are simple mixtures of few well-characterized pure hydrocarbons that mimic targeted combustion characteristics of real fuels, have been a critical component for detailed combustion modeling of transportation fuels. (Read more)

CFD Simulation of Practical Combustion Device

Combustion in practical combustion devices, such as internal combustion engines, is a very complex physical and chemical phenomenon. Computational Fluid Dynamics (CFD) simulations coupled with detailed chemical mechanisms provide a great opportunity to explore such complex processes. Using this approach, we have investigated a wide range of problems, including the effect of various fuel physical properties on the ignition process of fuel spray and the influence of injection strategies on soot emissions from Gasoline Direct Injection engines. In addition, CFD simulations provide valuable insights and numerical data for our work on surrogate formulation. (Read more)

The Stochastic NAnoParticle Simulator

The Violi Group developed a software suite to predict the formation and growth of nanoparticles. Toxic nanoparticles are produced in voluminous amounts during manufacturing processes and combustion. The fundamentals of their formation are not well understood, but it is of paramount importance that we gain a deeper knowledge in order to ameliorate the deleterious impacts they have on human health and the environment. We have demonstrated the integral role oxygen chemistry plays in the formation of carbonaceous particles and predict their dominant growth pathways in flames. (Read more)

Biological Membrane Simulations

Being the front line of a cell means that plasma membranes control what is allowed through into the cell. Many of these mechanisms are not understood though. This is why research into how membranes work is so important. Drug delivery is one aspect that requires research into how plasma membranes work. It is not know what the largest molecule is that is allowed through a plasma membrane (Mehier-Humbert, Bettinger, Yan, & Guy, 2005). The question is why then do some molecules gain access to the cell while others do not. (Read more)

Combustion Pathway Prediction

Using metadynamics-accelerated high-temperature ab initio molecular dynamics, we wish to explore combustion reactions pathways. The goal is the computational prediction of dominating combustion reaction pathways from first principles. This methodology is useful both for the advancement of human knowledge as well as for guiding the development of new commercial combustion products and manufacturing methods. (Read more)

Soot Particle Analysis

Using a combined Molecular Dynamics/Metadynamics approach, research is being conducted on the formation of soot particles in a flame environment. By studying the thermodynamics of the process, one can determine the molecules involved in soot particle formation. The research involves the generation and analysis of the free energy landscape of aromatic molecules that are present in flames and that represent intermediates in the mechanism for soot formation. (Read more)

Past Research

Here is a list of our past research projects.


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