Macromolecular Theory and Simulations
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Recently Published Articles
- Percolation in Two-Dimensional Copolymer-Solvent Systems
Aleksander Kuriata, Piotr Polanowski and Andrzej Sikorski
Article first published online: 28 APR 2016 | DOI: 10.1002/mats.201500095
A model of 2D copolymer systems with explicit solvent molecules is simulated and its structure is discussed. Percolation thresholds for different sequence in chain are determined.
- Further Investigations of the New Structural Model of PANI/CSA Conducting Polymer System
Maciej Śniechowski, Tomasz Kozik, Wojciech Niedźwiedź and Wojciech Łużny
Article first published online: 28 APR 2016 | DOI: 10.1002/mats.201600010
The new structural model of polyaniline protonated with camphorsulfonic acid is investigated using various methods. The Debye formula and a custom algorithm are applied to calculate the X-ray diffraction pattern. Pole figures are calculated using two different methods. All these various approaches are consistent with each other and with experimental data. This shows that the model exhibits very important features.
- Kinetics of Chain Exchange between Diblock Copolymer Micelles
Ammu Prhashanna, Saif A. Khan and Shing Bor Chen
Article first published online: 28 APR 2016 | DOI: 10.1002/mats.201600016
Multimodal relaxation arises when the spring constant in the bead-spring model is low or the length ratio of hydrophilic to hydrophobic block is large enough. This phenomenon is attributed to the increased size polydispersity of micelles with rising population of small micelles/aggregates, for which the dynamics is faster as compared to the larger counterpart.
- Effects of Branch Content and Branch Length on Polyethylene Crystallization: Molecular Dynamics Simulation
Rui Gao, Xuelian He, Yunqi Shao, Yanling Hu, Haiyang Zhang, Zhen Liu and Boping Liu
Article first published online: 23 APR 2016 | DOI: 10.1002/mats.201500089
Effects of branch length and content on polyethylene crystallization are investigated by molecular dynamics simulation. Branch content greatly influences both crystallization kinetics and morphologies. Final morphologies change from lamellae crystal to bundle crystal as branch content increases. Branch length mainly affects conformational changes as branch inclusion happens. Trans-rich phenomenon in pre-crystalline state is observed by using logarithm scale of time.
- Dissipative Particle Dynamics Models of Orientation of Weakly-Interacting Anisometric Silicate Particles in Polymer Melts under Shear Flow: Comparison with the Standard Orientation Models
Ali Gooneie, Stephan Schuschnigg and Clemens Holzer
Article first published online: 14 APR 2016 | DOI: 10.1002/mats.201500086
Dissipative particle dynamics (DPD) models of orientation of weakly-interacting silicate particles embedded in a polymer matrix are presented. The good tally between the DPD and the standard orientation models supports the capability of DPD to simulate the orientation process. Furthermore, a multiscale strategy is developed by combining nonaffine and affine deformations at different scales to estimate the orientation state.