Welcome to the Computational Chemical Physics group at Imperial College
Our research is concerned with the computational and theoretical investigation of the structure and dynamics of complex interfaces of chemical relevance; colloids, biopolymers, membranes and nanomaterials, which form the buiding blocks of soft materials. The interfacial physico-chemical behaviour often confers striking properties to these materials, by mediating and promoting a whole range of chemical processes.
One of our main areas of interest is the investigation of transport phenomena at nanoscale interfaces. Current efforts are directed towards the development of computational tools to quantify energy transport across these interfaces, and the application of these tools to design high performance materials for energy management problems (e.g., super-insulating and highly conductive media) and nanomaterials with chemical and medical applications (e.g. catalysis, medical therapies).
We are particularly interested in the investigation of novel physical concepts for energy conversion and energy recovery applications (e.g., recovery of waste heat).
We have discovered that thermal gradients can polarize water (se Phys. Rev. Lett. 101, 020602 (2008)). This can be a particularly strong effect at high temperatures. The physical origin of this effect is connected to the coupling of a polarization current and the heat flux (see e.g., the Synopsis Polarization in Hot Water published by the AIP). We are currently investigating the relevance of this effect in practical applications as well as in the general area of thermophoresis. This thermal orientation effect is also observed in other molecular structures as shown by coarse grained simulations (http://dx.doi.org/10.1103/PhysRevLett.108.105901).
In our group we combine non-equilibrium and equilibrium computer simulations, non-equilibrium thermodynamics theory and experiments to investigate the equilibrium and non-equilibrium response of soft matterials.
If you are interested in A PostDoc OR A PhD position in our group please contact me at: firstname.lastname@example.org
OPEN POSITIONS IN THE CCP GROUP
FUNCTIONALIZATION OF FLUID INTERFACES
SIMULATION OF NANOSCALE INTERFACES
MOLECULAR MOTORS AND ENERGY CONVERSION
- Advances in Theory and Simulation of non-equilibrium systems, July, 25th-27th 2016
- Chemical Energy at the nanoscale: simulation meets experiment, April 2016
- Advances in Theory and Simulation of Non-Equilibrium Systems, June 26-27 2013
- Heat transfer at small scales
COMPUTATIONAL CHEMICAL PHYSICS GROUP
Group picture November 2015:
From right to left:
(Front) Silvia, Irene, Miguel Angel, Katherine
(Back) Juan, Anna-Sofia, Fernando, James, Kaspars, Bjorn, Goran and Niall.
Not in the picture: Stephen, Yash and Chris (Trondheim).
From right to left: Anders, Ryan, James, Wendy, Silvia, Anna Sofia, Irene, Jeff, Niall and Fernando.
Mohammad-Aghaie D, Bresme F, 2016, Force-field dependence on the liquid-expanded to liquid-condensed transition in DPPC monolayers, Molecular Simulation, Vol:42, ISSN:0892-7022, Pages:391-397
et al., 2016, Molecular alignment in molecular fluids induced by coupling between density and thermal gradients, Physical Chemistry Chemical Physics, Vol:18, ISSN:1463-9076, Pages:12213-12220
Jackson N, Miguel Rubi J, Bresme F, 2016, Non-equilibrium molecular dynamics simulations of the thermal transport properties of Lennard-Jones fluids using configurational temperatures, Molecular Simulation, Vol:42, ISSN:0892-7022, Pages:1214-1222
et al., 2016, Structural organization of sterol molecules in DPPC bilayers: a coarse-grained molecular dynamics investigation, Soft Matter, Vol:12, ISSN:1744-683X, Pages:2108-2117
et al., 2016, Heads or tails: how do chemically substituted fullerenes melt?, Physical Chemistry Chemical Physics, Vol:18, ISSN:1463-9076, Pages:17202-17209