Research

Research interests, in brief

Physics is successful at explaing things at the microscopic scale (molecules and below), and also at the macroscopic scale (larger than a micron or so.) The connection between the two is, however, tricky. This field is historically known as statistical mechanics. It used to be purely theoretical, but has lately been reinforced by computer simulation. I have been working in the application of this techniques to a variety of problems in biological physics, polymer physics, aggregation, interfaces, and material science. Some details follow; in the future, I plan to write more in detail about some of them.


 

Research interests, in more detail

biological physics This started with my PhD at Dept. de Física Teórica de la Materia Condensada (UAM) under Pedro Tarazona (ftmc, UAM), and Enrique Chacón (ICMM-CSIC) (PhD title was Physics of amphiphile aggregates).

Many biological molecules are amphiphilic (or, amphipathic): one of its ends is hydrophobic, while the other is hydrophilic. The presence of these opposing tendencies result in the formation of many interesting supramolecular assemblies. The chief example in biology are phospholipids, the main ingredient in animal's cell walls. During my PhD, we studied simple models for this kind of molecules. The framework was taken from liquid state
theory; basically, density functional theory. The aggregate most important in biology is the bilayer membrane, either flat or closed; this is what cell walls are (plus many other molecules, mainly proteins, whose purpose is functional rather than structural.) [1998]  Other interesting aggregate is the micelle (see below).

Later, I came across biological membranes again. This time, it was from polymer physics (see below),

polymer physics Michael Schick, at the Dep. of Physics, University of Washington in Seattle, Washington, USA is well known in the field of polymer physics (among others). Since then, I have been working with the so-called SCFT (self consistent field theory), which is just plain mean field applied to polymer physics.

Diblock copolymers are polymers with two parts, made with two monomers whose mixture would segregate. (Notice analogy with amphiphilic molecules above.) SCFT successfully explains the structures that a melt of this copolymers forms. We first worked in explaining the beautiful structures that may form at the boundary between two ordered domains. In particular, twist grain boundaries, which have been compared to a minimal surface called Scherk's first surface. We also studied other boundaries called T junctions.
[2000b, 2000b]

Later, we applied the same theory to a model of... phospholipids again.
We studied the insertion of a short protein across the membrane. Membrane proteins are recognized to be hugely important, but difficult to study experimentally. [2002a]

I also returned to micelles (below).
micelles Amphiphilic molecules can form other kinds of aggregates. In some cases (intuitively, when their hydrophilic "head" is larger than their hydrophobic "tails") they may form micelles. These aggregates are interesting because they have a well-defined size. Think about forming a ball with thumbtacks: too few and you will see their points, too many and the interior will be hollow. There are some simple models that are exactly solvable and show this behavior. I studied some of them during my PhD thesis, and then a similar one came about later. [1997,2001]

Then, a mixture of an A-B copolymer and B homopolymer can form these structures too, if the A part is smaller. I have also studied this mixture.
[2003]

interfaces
This subject has a long history. When two phases of a substance are in coexistence (think water and its vapor in a jar), there should be some structure to the boundary between the phases (called the interphase). Also, there is an energy cost to the formation of the interphase, measured in energy per area, called the interphacial tension (if one of the phases is a vapor, this is the famous surface tension.) Like in the other cases, theory and simulation have provided much information about this subject.

When I arrived in Barcelona, to work Dr. Lourdes Vega
(Molecular Simulation Group, ICMAB-CSIC), we performed simulation work on interphaces of short linear chains. The results were compared with the predictions from a theory called soft-SAFT (from the SAFT family). This work has been extended to binary mixtureswith Drs. Andrés Mejía and Hugo Segura, from Chile.  The phase coexistence of SF6 (see below) has also been studied by Aurelio Olivet. [2004a, 2004b, 2005, 2006a]

materials science Colloids are pieces of material small enough that the usual techniques of statistical mechanics can be applied to them. Its interaction is usually attractive at large distances, which causes the particules to fuse (this has the interesting name of flocculation). Often, the opposite is needed, in order to obtain a suspension. Traditionally, a repulsion can be induced by charging  the particles. Another means is to anchor molecules to the surface. We have studied the resulting forces in these systems. [2006b]

dielectrics This is a very recent line of work. The idea is to make progress in understanding and predicting what makes a substance a good gas insulater. The most well known gases are  N2 , cheap and not very good, and SF6, artificial gas with exceptional performance.



References
(This list may not be complete, and may contain other people's work. See my CV for a complete list.)

[1997] Daniel Duque and Pedro Tarazona. Exact results and mean field approximation for a model of micelle formation. Journal of Chemical Physics 107  10207-10213  (1997)
[1998] Daniel Duque, Pedro Tarazona, and Enrique Chacón. Microscopic Model for Mixed Surfactant Vesicles. Langmuir 14   6827-6834 (1998)
[2000a] Pedro Tarazona, Daniel Duque, and Enrique Chacón. Aggregation Models at High Packing Fraction. Physical Review E 62  7147-7154  (2000)
[2000b] Daniel Duque and Michael Schick. Self Consistent Field Theory of Twist Grain Boundaries. Journal of Chemical Physics 113  5525-5530 (2000)
[2001] Daniel Duque. Comment on “Spin-1 aggregation model in one dimension". Physical Review E 64  63601-63603 (2001)
[2002a] Daniel Duque, Xiao-jun Li, Kirill Katsov, and Michael Schick. Molecular theory of hydrophobic mismatch between lipids and peptides. Journal of Chemical Physics 116 10478-10484 (2002)
[2002b] Daniel Duque, Kirill Katsov, and Michael Schick.Theory of T junctions and symmetric tilt grain boundaries in pure and mixed polymer systems. Journal of Chemical Physics 117 10315-10320 (2002)
[2003] Daniel Duque. Theory of copolymer micellization. Journal of Chemical Physics 119  5701-5704 (2003)
[2004a] Daniel Duque and Lourdes F. Vega. Some issues on the calculation of interfacial properties by molecular simulation. Journal of Chemical Physics 121 8611-8617 (2004)
[2004b] Daniel Duque, Josep C. Pàmies, and Lourdes F. Vega. Interfacial properties of Lennard-Jones chains by direct simulation and density gradient theory. Journal of Chemical Physics 122 22-29 (2004)
[2005] Andrés Mejía, Hugo Segura, Daniel Duque, and Lourdes F. Vega. Journal of Chemical Physics 123 (2005)
[2006a] Aurelio Olivet, Daniel Duque, and Lourdes F. Vega. Journal of Chemical Physics 123 (2005)
[2006b] Daniel Duque and Lourdes F. Vega. Forces between interfaces. Journal of Chemical Physics 123 (2006)