Dissipative Particle Dynamics
Approaches to Modeling
the Self-Assembly and Morphology
of Neutral and Ionic Block Copolymers
in Solution
Thomas A. Deaton, Fikret Aydin, Nan K. Li, Xiaolei Chu, Meenakshi Dutt,
and Yaroslava G. Yingling
1 Introduction
Block copolymers (BCP), which are macromolecules composed of two or more
chemically distinct polymer segments, hold great potential in applications such as
drug delivery [1–5], tissue engineering [6–8], coatings [9–12], waste processing [13,
14], and nanolithography [15–18] and many more as discussed in recent review
papers [10, 19–25]. There have been many investigations into the prediction of
miscibility and mechanism governing micellization of BCPs in solution [26–34].
The self-assembly of BCPs in solution is driven by the demixing of polymeric
blocks and solvents and results in various well-defined supramolecular structures
and aggregates (Fig. 1) [35, 36]. Among the aggregate or colloidal morphologies,
T. A. Deaton · N. K. Li · Y. G. Yingling (B)
Department of Materials Science and Engineering, North Carolina State University,
Raleigh, NC 27695, USA
e-mail: yara_yingling@ncsu.edu
F. Aydin · X. Chu · M. Dutt (B)
Department of Chemical and Biochemical Engineering, Rutgers The State University of
New Jersey, Piscataway, NJ 08854, USA
e-mail: meenakshi.dutt@rutgers.edu
F. Aydin
Currently at Department of Chemistry, Institute for Biophysical Dynamics, and James Franck
Institute, The University of Chicago, Chicago, IL 60637, USA
N. K. Li
Currently at Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley,
CA 94720, USA
X. Chu
Currently at Department of Chemical Engineering, The University of California Davis, Davis,
CA 95616, USA
© The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd. 2021
E. J. Maginn and J. Errington (eds.), Foundations of Molecular Modeling
and Simulation, Molecular Modeling and Simulation,
https://doi.org/10.1007/978-981-33-6639-8_4
75
Approaches to Modeling
the Self-Assembly and Morphology
of Neutral and Ionic Block Copolymers
in Solution
Thomas A. Deaton, Fikret Aydin, Nan K. Li, Xiaolei Chu, Meenakshi Dutt,
and Yaroslava G. Yingling
1 Introduction
Block copolymers (BCP), which are macromolecules composed of two or more
chemically distinct polymer segments, hold great potential in applications such as
drug delivery [1–5], tissue engineering [6–8], coatings [9–12], waste processing [13,
14], and nanolithography [15–18] and many more as discussed in recent review
papers [10, 19–25]. There have been many investigations into the prediction of
miscibility and mechanism governing micellization of BCPs in solution [26–34].
The self-assembly of BCPs in solution is driven by the demixing of polymeric
blocks and solvents and results in various well-defined supramolecular structures
and aggregates (Fig. 1) [35, 36]. Among the aggregate or colloidal morphologies,
T. A. Deaton · N. K. Li · Y. G. Yingling (B)
Department of Materials Science and Engineering, North Carolina State University,
Raleigh, NC 27695, USA
e-mail: yara_yingling@ncsu.edu
F. Aydin · X. Chu · M. Dutt (B)
Department of Chemical and Biochemical Engineering, Rutgers The State University of
New Jersey, Piscataway, NJ 08854, USA
e-mail: meenakshi.dutt@rutgers.edu
F. Aydin
Currently at Department of Chemistry, Institute for Biophysical Dynamics, and James Franck
Institute, The University of Chicago, Chicago, IL 60637, USA
N. K. Li
Currently at Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley,
CA 94720, USA
X. Chu
Currently at Department of Chemical Engineering, The University of California Davis, Davis,
CA 95616, USA
© The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd. 2021
E. J. Maginn and J. Errington (eds.), Foundations of Molecular Modeling
and Simulation, Molecular Modeling and Simulation,
https://doi.org/10.1007/978-981-33-6639-8_4
75