Field theoretic simulations of polymer nanocomposites.
نویسندگان
چکیده
Polymer field theory has emerged as a powerful tool for describing the equilibrium phase behavior of complex polymer formulations, particularly when one is interested in the thermodynamics of dense polymer melts and solutions where the polymer chains can be accurately described using Gaussian models. However, there are many systems of interest where polymer field theory cannot be applied in such a straightforward manner, such as polymer nanocomposites. Current approaches for incorporating nanoparticles have been restricted to the mean-field level and often require approximations where it is unclear how to improve their accuracy. In this paper, we present a unified framework that enables the description of polymer nanocomposites using a field theoretic approach. This method enables straightforward simulations of the fully fluctuating field theory for polymer formulations containing spherical or anisotropic nanoparticles. We demonstrate our approach captures the correlations between particle positions, present results for spherical and cylindrical nanoparticles, and we explore the effect of the numerical parameters on the performance of our approach.
منابع مشابه
Dynamic, Transport, and Mechanical Properties of Polymer Nanocomposites and Nanocomposite Solid Polymer Electrolytes
Molecular dynamics simulations have been performed on PEO-based polymer nanocomposites and nanocomposite polymer electrolytes. MD simulations revealed that the PEO density is significantly perturbed by TiO2 surfaces, PEO and ion dynamics in the vicinity of nanoparticles was found to be intimately related to the structure of the solid nanoparticle surfaces, polymer-surface interactions and the n...
متن کاملStudy on the Optical and Rheological properties of polymer- layered Silicate Nanocomposites
This review reports recent advances in the field of polymer–layered silicate nano composites. Thesematerials have attracted both academic and industrial attention because they exhibit dramaticimprovement in properties at very low filler contents. Herein, the structure, preparation andproperties of polymer–layered silicate nanocomposites are discussed in general, and finally the effectof clay na...
متن کاملMultiscale Modeling of Viscoelastic Properties of Polymer Nanocomposites
A methodology for simple multiscale modeling of mechanical properties of polymer nanocomposites has been developed. This methodology consists of three steps: (1) obtaining from molecular dynamics simulations the viscoelastic properties of the bulklike polymer and approximating the position-dependent shear modulus of the interfacial polymer on the basis of the polymer-bead mean-square displaceme...
متن کاملEffects of Nanotube/Matrix Interface on Multi-Walled Carbon Nanotube Reinforced Polymer Mechanical Properties
In this paper, experimental and Finite Element Methods have been used to determine mechanical properties of nanocomposites. Standard tensile and compression samples with 0.0, 0.15, 0.25, 0.35, 0.45, and 0.55 weight fraction of Multi-Walled Carbon Nanotube (MWCNT) were prepared and tested. Nanotube weight fraction was varied to investigate the effects of nanotube weight fraction on nanocomposite...
متن کاملEntanglements in polymer nanocomposites containing spherical nanoparticles.
We investigate the polymer packing around nanoparticles and polymer/nanoparticle topological constraints (entanglements) in nanocomposites containing spherical nanoparticles in comparison to pure polymer melts using molecular dynamics (MD) simulations. The polymer-nanoparticle attraction leads to good dispersion of nanoparticles. We observe an increase in the number of topological constraints (...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 139 24 شماره
صفحات -
تاریخ انتشار 2013