Research PapersNo Access

The influence of temperature and density on the microscopic structure and dynamics of long polymer chains: Molecular dynamics and dissipative particle dynamics modeling

Laboratory of Physics of Polymer and Critical Phenomena (LPPPC) Research Center: Physics and Applications Sciences, Faculty Ben M’sik, University Hassan II Casablanca, Casablanca, P. O. Box 7955, Casablanca, Morocco

E-mail Address: mohammedlemaalem@gmail.com

Search for more papers by this author

A. Derouiche

Search for more papers by this author

S. EL Fassi

Search for more papers by this author

, and

H. Ridouane

Search for more papers by this author

https://doi.org/10.1142/S2047684117500233Cited by:0 (Source: Crossref)

Abstract

Long polymer chains that mainly exhibit thermoplastic properties are recognized to demonstrate excellent thermal and mechanical features at the molecular level. For the purpose of facilitating its study, we present the results of a coarse-grained Molecular Dynamics (MD) and Dissipative Particle Dynamics (DPD) simulations under the Canonical ensemble (NVT) conditions. For each simulation method, the structure, static and dynamic properties were analyzed, with particular emphasis on the influence of density and temperature on the equilibrium of the polymer. We find, after correcting the Soft Repulsive Potential (SRP) parameters used in DPD method, that both simulation methods describe the polymer physics with the same accuracy. This proves that the DPD method can simplify the polymer simulation and can reproduce with the same precision the equilibrium obtained in the MD simulation.

Keywords:

References

Akira, S. [2010] Introduction to Practice of Molecular Simulation (Elsevier, UK). Google Scholar
Allen, M. P. [2004] “ Introduction to molecular dynamics simulation,” in Computational Soft Matter: Form Synthefic Polymers to Proteins, Lecture Notes, eds. N. Attig, K. Binder, H. Grubmüller and K. Kremer, John von Neumann Institute for Computing, Jülich, NIC Series, Vol. 23, ISBN 3-00-012641-4, pp. 1–28. Google Scholar
Allen, M. P. and Tildesley, D. J. [1987] Computer Simulation of Liquids (Clarendon Press, Oxford). Google Scholar
Barbieri, A., Campani, E., Capaccioli, S. and Leporini, D. [2004] “ Molecular dynamics study of the thermal and the density effects on the local and the large-scale motion of polymer melts: Scaling properties and dielectric relaxation,” J. Chem. Phys. 120, 437–453. Crossref, Google Scholar
Barry, D. H. [1996] Random Walk and Random Environment, Vol. II (Clarendon Press, UK). Google Scholar
Binder, K. [1987] Applications of the Monte Carlo Method in Statistical Physics (Springer-Verlag, Berlin). Crossref, Google Scholar
Daan, F. [2002] Understanding Molecular Simulation, 2nd edn. (Academic Press, US). Google Scholar
de Gennes, P. G. [1979] Scaling Concepts in Polymer Physics (Cornell University Press, Ithaca). Google Scholar
Flory, P. G. [1953] Principles of Polymer Chemistry (Cornell University Press, Ithaca). Google Scholar
Frick, B., Alba-Simionesco, C., Andersen, K. H. and Willner, L. [2003] “ Influence of density and temperature on the microscopic structure and the segmental relaxation of polybutadiene,” Phys. Rev. E 67, 051801–051816. Crossref, Google Scholar
Grest, G. S. [1996] “ Interfacial sliding of polymer brushes: A molecular dynamics simulation,” Phys. Rev. Lett. 76, 4979–4982. Crossref, Google Scholar
Grest, G. S. and Kremer, K. [1986] “ Molecular dynamics simulation for polymers in the presence of a heat bath,” Phys. Rev. A 33, 3628–3631. Crossref, Google Scholar
Harmandaris, V. A., Adhikari, N. P., van der Vegt, N. F. A. and Kremer, K. [2006] “ Hierarchical modeling of polystyrene: From atomistic to coarse-grained simulations,” Macromolecules 39, 6708–6719. Crossref, Google Scholar
Harmandaris, V. A., Dirk, R., van der Vegt, N. F. A. and Kremer, K. [2007] “ Comparison between coarse-graining models for polymer systems: Two mapping schemes for polystyrene,” Macromol. Chem. Phys. 208, 2109–2120. Crossref, Google Scholar
Harmandaris, V. A., Floudas, G. and Kremer, K. [2011] “ Temperature and pressure dependence of polystyrene dynamics through molecular dynamics simulations and experiments,” Macromolecules 44, 393–402. Crossref, Google Scholar
Humphrey, W, Dalke, A and Schulten, K. [1996] “ VMD-Visual Molecular Dynamics,” J. Molecular Graphics 14, 33–38. Crossref, Google Scholar
Hur, J. S., Shaqfeh, E. S. G., Babcock, H. P. and Chu, S. [2002] “ Dynamics and configurational fluctuations of single DNA molecules in linear mixed flows,” Phys. Rev. E. 66, 011915–011919. Crossref, Google Scholar
Karatrantos, A., Russell, J. C., Karen, I. W. and Maginn, N. C. [2011] “ Structure and conformations of polymer/SWCNT nanocomposites,” Macromolecules 44, 9830–9838. Crossref, Google Scholar
Kremer, K. and Grest, G. S. [1990] “ Dynamics of entangled linear polymer melts: A molecular dynamics simulation,” J. Chem. Phys. 92, 5057–5086. Crossref, Google Scholar
Manjesh, K. S., Patrick, I., Rosa, M. E., Martin, K. and Nicholas, D. S. [2015] “ Polymer brushes under shear: Molecular dynamics simulations compared with experiments,” Langmuir 31, 4798–4805. Crossref, Google Scholar
Masao, D. [1998] Introduction to Polymer Physics (Clarendon Press, Oxford). Google Scholar
Matthew, T. and Edward, E. P. [2006] Polymer surfaces and interfaces with other materials, to appear in Mater. Sci. Technol., doi:10.1002/783527603978. Google Scholar
Nathanael, J. W., Shaqfeh, E. S. G. and Bamin, K. [2003] “ The effect of confinement on dynamics and rheology of dilute deoxyribose nucleic acid solutions. II. Effective rheology and single chain dynamics,” J. Rheol. 48, 299–318. Google Scholar
Ozhgibesov, M. S., Utkin, A. V., Fomin, V. M., Leu, T. S. and Cheng, C. H. [2012] “ Simulation of copper nanocluster deposition on the contaminated surface using gaming GPU,” Int. J. Comp. Mat. Sci. Eng. 1, 1250007–1250021. Link, Google Scholar
Plimpton, S. [1995] “ Fast parallel algorithms for short-range molecular dynamics,” J. Comp. Phys. 117, 1–19. Crossref, Google Scholar
Robert, D. G. and Patrick, B. W. [1997] “ Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation,” J. Chem. Phys. 107, 4423–4435. Crossref, Google Scholar
Rouse, P. E. [1953] “ A theory of the linear viscoelastic properties of dilute solutions of coiling polymers,” J. Chem. Phys. 21, 1272–1280. Crossref, Google Scholar
Sirk, T. W., Sliozberg, Y. R., Brennan, J. K., Lisal, M. and Andzelm, J. W. [2012] “ An enhanced entangled polymer model for dissipative particle dynamics,” J. Chem. Phys. 136, 134903–134914. Crossref, Google Scholar
Smith, D. E., Babcock, H. P. and Chu, S. [1999] “ Single-polymer dynamics in steady shear flow,” Science 283, 1724–1727. Crossref, Google Scholar
Smith, D. E., Perkins, T. T. and Chu, S. [1996] “ Dynamical scaling of DNA diffusion coefficients,” Macromolecules 29, 1372–1373. Crossref, Google Scholar
Soheil, S. and Masoud, A. [2011] “ Light scattering study of mixture of polyethylene glycol with C12E5,” Soft. Nanosci. Lett. 1, 76–80. Crossref, Google Scholar
Weeks, J. D., Chandler, D. and Andersen, H. C. [1971] “ Role of repulsive forces in determining the equilibrium structure of simple liquids,” J. Chem. Phys. 54, 5237–5249. Crossref, Google Scholar
Wenhua, J., Jianhua, H., Yongmei, W. and Mohamed, L. [2006] “ Hydrodynamic interaction in polymer solutions. Simulated with dissipative particle dynamics,” J. Chem. Phys. 126, 044901–044913. Google Scholar
Yamakawa, H. [1971] Modern Theory of Polymer Solutions (Harper and Row, Publishers Inc., New York, USA). Google Scholar
Zhan, H. F., Xia, K. and Gu, Y. T. [2013] “ Tensile properties of graphine-nanotube hybrid structures: A molecular dynamics study,” Int. J. Comp. Mat. Sci. Eng. 2, 1350020–1350028. Link, Google Scholar
Zimm, B. H. [1956] “ Dynamics of polymer molecules in dilute solution: Viscoelasticity, flow birefringence and dielectric loss,” J. Chem. Phys. 24, 269–278. Crossref, Google Scholar