Molecular Modeling Computer Simulations of Organic Polymers: A Novel Computer Simulation Technique to Characterize Nanos
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Molecular Modeling Computer Simulations of Organic Polymers: A Novel Computer Simulation Technique to Characterize Nanostructured Materials. Sarah G. Schulz1,2, Hubert Kuhn2, Günter Schmid1 1 2
AlCove -Molecular Dynamics- GmbH, Am Wiesenbusch 2, D-45966 Gladbeck, Germany Department of Inorganic Chemistry, University Duisburg-Essen, Essen, Germany
ABSTRACT The understanding and prediction of complex nanostructured self-assemblies such as colloidal suspensions, micelles, immiscible mixtures, microemulsions, etc., represent a challenge for conventional methods of simulation due to the presence of different time scales in their dynamics. We have recently successfully applied a novel computer simulations technique, Dissipative Particle Dynamics (DPD), to model the behavior of diblockcopolymers at the water/oil interface. With the use of a simple model we have performed simulations of polymer/water/oil systems at different concentrations. We present the results of nanoscale "coarse-grained" simulations with DPD. DPD is a mesoscale simulation technique that has been introduced in order to simulate three-dimensional structures of organic polymer aggregates. In DPD the polymer is modeled using particles which are interacting by conservative, dissipative and random forces. Particles are not regarded as molecules but rather as droplets or nanoclusters of molecules. We have successfully applied this technique to simulate the three-dimensional structures of microemulsions, e.g. the bicontinuous phase of a surfactant in water and oil, in domains of less than 100 nm. The different structures of the polymer/water/oil system were effectively characterized with DPD and are in remarkable agreement with the experiment. The DPD method proofed to be a reliable tool to get a better understanding of the nanostructure of self-assemblies and is therefore applicable to support the often complicated experiments or even to obtain experimental1y unavai1able data.
INTRODUCTION Dissipative Particle Dynamics (DPD) is a new mesoscale computer simulation technique which has been previously introduced and its applicability to calculations of colloidal systems and different surfactant/water and surfactant/water/oil systems at room temperature has also been shown [1]. The use of this computational method for the investigation of microemulsions has not yet been explored. The primary aim of this work is to investigate microemulsions with the use of DPD and provide data for the structure and stability of such microemulsions in order to avoid extensive experimental procedures as well as to obtain experimentally unavailable data.
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Therefore the first step is to evaluate the method of DPD to obtain reliable data for the structural formation of microemulsions. A poly(ethylene butylene)-block-poly(ethylene oxide) was used to investigate the nanostructures in microemulsions with DPD because it is used in numerous applications in industry. The formation of microemulsions of the poly (ethylene butylene)-block-poly(ethylene oxide)/water/methyl
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