Juan Manuel Castillo Sánchez

Wissenschaftlicher Mitarbeiter

Dr. M.Sc. Juan Manuel Castillo Sánchez

FB Maschinenbau und Verfahrenstechnik
Lehrstuhl für Thermodynamik
Technische Universität Kaiserslautern
Erwin-Schrödinger-Straße 44
Gebäude 44/556
67663 Kaiserslautern

Tel.: +49(0)631 205-5586
Fax: +49(0)631 205-3835

E-Mail: juan-manuel.castillo[at]mv.uni-kl.de

Projektbeschreibung

  • Molecular simulation of hydrogels

The conformation transition of poly(N-isopropylacrylamide) (PNIPAAm) hydrogel as a function of the methanol mole fraction in water/methanol mixtures, and of the concentration of different salts, is studied by atomistic molecular dynamics simulation with explicit solvents. Our objective is developing a force field that can reproduce the experimental conformation transition of the hydrogel with changes in the temperature. In this way we will be able to identify the different factors that influence the dynamics of the hydrogel, which is vital to fully exploit its potential in drug delivery systems, tissue engineering, micro actuators, and many other applications.

 

Collapse of a PNIPAAm chain in a water/methanol mixture with 0.1 mol/mol-1 methanol at 298 K and 1 bar. The color surface shows the local concentration of the hydration shell, water in blue and methanol in red.

Video 1: water solution

Simulation of one single PNIPAAm chain in water solution, showing the structure of the polymer and the water-polymer hydrogen bonds. The atoms of the central monomers are represented explicitly, while for the rest of the monomers only the backbone is drawn.

<iframe class="youtube-player" type="text/html" src="http://www.youtube.com/embed/VIDEO_ID" frameborder="0" height="385" width="640"> </iframe>

Video 2: water/methanol solution

Simulation of one single PNIPAAm chain in a water/methanol solution (methanol concentration equal to 0.1 mol/mol), showing the structure of the polymer and the solvent-polymer hydrogen bonds. The atoms of the central monomers are represented explicitly, while for the rest of the monomers only the backbone is drawn.

<iframe class="youtube-player" type="text/html" src="http://www.youtube.com/embed/VIDEO_ID" frameborder="0" height="385" width="640"> </iframe>

Video 3: methanol solution

Simulation of one single PNIPAAm chain in methanol solution, showing the structure of the polymer and the methanol-polymer hydrogen bonds. The atoms of the central monomers are represented explicitly, while for the rest of the monomers only the backbone is drawn.

<iframe class="youtube-player" type="text/html" src="http://www.youtube.com/embed/VIDEO_ID" frameborder="0" height="385" width="640"> </iframe>

Video 4: cononsolvency

Simulation of one single PNIPAAm chain in a water/methanol solution (methanol concentration equal to 0.1 mol/mol), showing the local concentration of the solvents around the PNIPAAm chain in the cononsolvency region. Water is painted in blue, and methanol in red. While the polymer is soluble in pure water and pure methanol at low temperatures, in water/methanol solutions the polymer abandons its coiled structure and collapses. 

<iframe class="youtube-player" type="text/html" src="http://www.youtube.com/embed/VIDEO_ID" frameborder="0" height="385" width="640"> </iframe>


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Ausbildung

09/1991 - 07/1995

Julio-Rodriguez-Gymnasium, Motril, Spain

09/1995 - 12/2002

Physik-Studium, Granada Universität, Theoretische Physik (Abschluss: Master)

10/2006 - 06/2008

Mitarbeiter am CECAM (European Center of Atomic and Molecular Calculation), Ecole Normale Superieure de Lyon

07/2008 - 06/2010

Mitarbeiter am Institut Engineering Thermodynamics TU Delft (Abschluss: Dr. M.Sc.)

07-2010 - 08/2012

Postdoc am Institut für Technische Thermodynamik und Thermische Verfahrenstechnik (ITT), Stuttgart Universität

seit 09/2012

Wissenschaftlicher Mitarbeiter am Lehrstuhl für Thermodynamik (LTD), Technische Universität Kaiserslautern

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Letzte Änderung: 04.02.2014