Surface Photografting of Acrylic Acid on Poly(dimethylsiloxane). Experimental and Dissipative Particle Dynamics Studies

Abstract

This work includes both experimental and theoretical studies of the wetting property changes of water on a surface of poly(dimethylsiloxane) (PDMS) modified with different amounts of acrylic acid (AA). The default surface properties of PDMS were changed from hydrophobic to hydrophilic behavior which was characterized with contact angle measurements by two approaches: (i) experimental tests of samples subjected to a photografting polymerization procedure to obtain a functionalized surface and (ii) DPD (dissipative particle dynamics) simulations which also involve the calculation of sets of repulsive parameters determined following two methods: the use of the "Blends" module in the Materials Studio software and the calculation of cohesive energy density with molecular simulations. Changes of contact angle values observed from both experimental and numerical simulation results provide qualitative and quantitative information on the wetting behavior of photografted surfaces.

Interfacial Engineering of Thermoresponsive Microgel Capsules: Polymeric Wetting vs Colloidal Adhesion

“…Moreover, sigmoidal curves of the structural deformation parameter are obtained at different interaction strengths, demonstrating that the polymeric wetting adsorption of microgel capsules on substrates can be slightly mediated by the system temperature. More importantly, the interaction strength ε wp has a significant role in the polymeric wetting behavior of microgel capsules . The evolution of the adsorption thickness as a function of simulation time is given in Figure C, which shows that a strong interaction strength ε wp leads to a small adsorption thickness.…”

“…For small deformations, the contact angle of a microgel capsule adsorbed on a substrate can be approximated as ,, where θ is the contact angle, as illustrated in Scheme S1 of the SI.…”

Chemoinformatics at IFP Energies Nouvelles: Applications in the Fields of Energy, Transport, and Environment

“…Note that the GIBBS and NEWTON codes have been recently linked with one another in the frame of hybrid Monte Carlo simulation – the use of a MD run as a MC move – which is particularly relevant in the case of strongly associated systems . The NEWTON MD simulation code has been extended to handle DPD simulations ,. We recently proposed a review of properties that can be obtained using molecular simulation tools .…”

“…[9] The NEWTON MD simulation code has been extended to handle DPD simulations. [10,11,12] We recently proposed a review of properties that can be obtained using molecular simulation tools. [2] A non-exhaustive list of properties should contain: the boiling point, the vapour pressure, the surface or interfacial tension, the density, the viscosity… Among existing empirical force fields, all-atoms (AA) potentials, such as the optimized potential for liquid simulations (OPLS), [13] are probably the most realistic.…”

Dissipative Particle Dynamics Simulation: A Review on Investigating Mesoscale Properties of Polymer Systems

“…The wide use of DPD simulation puts forward high requirements for the corresponding simulation software. The commonly used commercial software such as Lammps [ 6 ] and Materials Studio [ 7 ] can be used to perform DPD calculation. Lammps is mainly through open‐source code to calculate.…”