The Lab3D researches the use of molecular simulation in separation process by adsorption, material characterization through adsorption and prediction of thermodynamic properties. We use coarse grained methods to overcome the length and timescale limitations of traditional molecular dynamics. We aim to advance the use of molecular simulation in practical engineering problems and promote its application in the areas of CO2 capture, energy storage, oil exploration and environment remediation.
Talking about molecular simulation and engineering…
“Today, following Laplace’s vision, we can combine quantum mechanics and statistical mechanics to predict the structural and thermodynamic properties of macroscopic systems. As computers become more powerful, we may confidently expect that molecular thermodynamics will be an increasingly important cornerstone of engineering advances.
We see endless opportunities in applications of molecular thermodynamics to assist future scientific and engineering progress to address fundamental issues of chemical, environmental, and biomolecular engineering, including fresh-water supply, clean air, human health, and sustainable quantities of food and energy.”
Wu and Prausnitz – 110th Anniversary: Molecular Thermodynamics: An Endless Frontier