UMass Boston

News | Publications | Acknowledgements | Openings

About us: We are a team of chemists, physicists, and biologists developing theoretical and computational methods for applications that range from the complex chemical processes of combustion to the molecular mechanisms of mixing liquids.

Research interests: Much of our research involves problems related to the transport of matter and energy and how these macroscopic phenomena emerge from the microscopic behavior of molecules. We are particularly interested in the fundamental dynamical processes of complex systems far from thermodynamic equilibrium. Our basic tools include nonequilibrium statistical mechanics, dynamical systems, information theory, and molecular simulations.

Interested in joining us? If you are interested in our research, contact Professor Green at jason dot green at umb dot edu. We have openings for graduate students and postdoctoral researchers.

Research team

Principal investigator: Professor Jason R. Green
Dr. Mohammad Alaghemandi - postdoctoral researcher

Helen Cuiyun Zhao - Ph.D. student
Lucas Newcomb - Ph.D. student

Shane Flynn - Oracle Fellow - B.S. anticipated 2015
Jonathan Nichols - Oracle Fellow - B.S. anticipated 2015
Will Fatherley - Beacon Fellow - B.S. anticipated 2015

Research highlights
Fluctuating and disordered rate processes
Kinetics provides predictions about how fast a particular process will happen - its rate. For example, predicting the rate of making and breaking hydrogen bonds in liquid water can give insight into the role of this process in the function of biomolecules. Many such processes present a theoretical challenge to kinetics because of the intrinsic fluctuations in the rate caused by the surrounding environment; the interaction between two water molecules sensitively depends on the proximity, geometry, and behavior of the water molecules surrounding them. We are designing a general theoretical framework that applies to this broad class of rate processes, including water. This framework is being implemented as a computational algorithm to analyze the results of both computer simulations and laboratory experiments.

Measuring disorder in irreversible decay processes
S.W. Flynn, H.C. Zhao, J.R. Green, J. Chem. Phys. 2014 141(10), p. 104107.

Order and disorder in irreversible decay processes
J.W. Nichols, S.W. Flynn, J.R. Green, J. Chem. Phys. 2015 142(6), p. 064113.

Statistical dynamics of mixing liquids
Unmixed Mixed
Natural phenomena mix matter, energy or both. The mixing of liquids is especially important; it is responsible for the molecular structure and function of biological cells, the production and processing of everyday products, and the yield of chemical reactions. For liquids that are sufficiently alike, thermodynamics makes predictions about whether the liquids will mix. However, the entropy associated with the interdiffusion of liquids is difficult to estimate, say, from molecular simulations, especially if the liquids are dissimilar or the mixing requires heat transfer. We have developed theory and computational strategies that enable the direct calculation of statistical entropy changes from the underlying molecular dynamics involved in mixing two liquids. These entropy changes are related to dynamical randomness and, yet, are consistent with the thermodynamic entropy of mixing.