IWNET12
IWNET12
Computational studies of thermal transport in molecular uids and
biomolecules
F. Bresme1
1 Department of Chemistry, Imperial College London, London, UK
Abstract
Non-equilibrium phenomena play an essential role in many processes of relevance in biology, physics and ma-
terials science. One of such non-equilibrium phenomena is thermoelectricity, in which a temperature gradient
applied to a circuit made from dierent metals induces an electric current. Temperature measuring devices, and
some refrigerators rely on these thermoelectric eects. This principle s being used to manufacture materials
that can eciently convert waste heat into electricity.
Recent work indicates the possibility of generating large thermal gradients in nanoscale assemblies. Such
large thermal gradients have been inferred from theoretical analyses of systems involving metal nanoparticles
heated with electromagnetic radiation, a notion that is being used in cancer therapy treatments. Similarly,
experimental studies of molecular motors, such as Ca2+-ATPase, indicate that signicant thermal gradients
can develop during the ion transport process. Many of these processes, particularly those in bio-molecules occur
in aqueous solutions. We are currently investigating the response of aqueous solutions and interfacial water to
thermal perturbations. We have recently described a novel phenomenon whereby water molecules reorient as a
response to the thermal gradient, and polarize along the direction of the gradient. This polarization can result in
signicant electrostatic elds for thermal gradients that are achievable in biological processes and nanomaterial
applications. Thermoelectric eects are well known in semiconductors, but we nd that related mechanisms can
arise in molecular uids. I will also discuss how these large thermal gradients can impose a preferred orientation
in non polar molecular uids, an eect called thermo-molecular orientation.
References
[1] F. Romer, F. Bresme, J. Muscatello, D. Bedeaux, and J.M. Rubi, Phys. Rev. Lett., 108, 105901 (2012).
[2] J. Muscatello and F. Bresme, J. Chem. Phys., 135, 234111 (2011).
[3] J. Muscatello, F. Romer, J. Sala and F. Bresme, Phys. Chem. Chem. Phys., 13, 19970 (2011).
[4] A. Lervik, F. Bresme., S. Kjelstrup, D. Bedeaux and J.M. Rubi, Phys. Chem. Chem. Phys., 12, 1610 (2010).
[5] A. Lervik, F. Bresme, S. Kjelstrup, Soft Matter, 12, 2407 (2009).
[6] F. Bresme, A. Lervik, D. Bedeaux and S. Kjelstrup, 101, 02602 (2008).
E-mail: f.bresme@imperial.ac.uk

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