Dissipative Particle Dynamics Approaches to Modeling …
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to generate other models including micelle inversion of poly(methacrylic acid)-bpoly((2-diethylamino)ethyl methacrylate) (PMAA-b-PDEA) diblock copolymers at
different pH values [149].
The DPD methods for modeling ionic block copolymers presented here represent a sample of the most current approaches for simulating these materials. When
compared to other particle based modeling methods, DPD offers the ability to increase
the size and time scales to observe large ionically driven self-assemblies. Using novel
approaches like assigning charges or efficiently smearing the charge over a decay
range opens the door to innovatively including electrostatics in mesoscale simulations that have yet to be modeled. Furthermore, as ionic strength becomes implied
at a much higher level by the ISIS-DPD method, further decreasing computation
calculation demand, large mesoscale assemblies of ionic systems can be modeled
accurately predicting the role of ionic block length and solvent ionic strength on
morphology. While these approaches provide unique and cutting edge methods for
understanding mesoscale assembly, modeling ionic block copolymer assembly is a
field of research very much in its infancy.
4 Summary
In this paper, we have reviewed DPD for modeling BCP self-assembly. We presented a
summary of the main results of micellization theories for both neutral and ionic BCPs.
We briefly reviewed theoretically-derived power law dependencies between the characteristic parameters, such as the radius of gyration of micelles, the thickness of the
micellar corona, the aggregation number, block length and solvent ionic strength, in
the block copolymer micellization systems. Currently, the theory is limited to simplified models of coronal density and ion distributions for polyelectrolyte micelles. The
theoretical analysis of micellization of ionic BCPs is challenging compared to neutral
and more developments in this area are critically needed. A review on various applications of DPD in modeling neutral and ionic block copolymers demonstrated that
it has been extensively used to study various aspects of block copolymers. These
include the morphology and dynamics of the block copolymer micellization in solution. These studies helped to identify new morphologies of polymeric structures and
understand the underlying mechanisms of their formation. One of the great advantages to the DPD technique is the computational efficiency. Furthermore, recent
developments such as SRP and ISIS-DPD introduce efficient approaches to address
the electrostatic interactions and polymer entanglement in the DPD framework.
Although existing DPD models were proven to be very successful in simulating
block copolymer structures, there is always a demand for modeling more realistic
and detailed systems.
93
to generate other models including micelle inversion of poly(methacrylic acid)-bpoly((2-diethylamino)ethyl methacrylate) (PMAA-b-PDEA) diblock copolymers at
different pH values [149].
The DPD methods for modeling ionic block copolymers presented here represent a sample of the most current approaches for simulating these materials. When
compared to other particle based modeling methods, DPD offers the ability to increase
the size and time scales to observe large ionically driven self-assemblies. Using novel
approaches like assigning charges or efficiently smearing the charge over a decay
range opens the door to innovatively including electrostatics in mesoscale simulations that have yet to be modeled. Furthermore, as ionic strength becomes implied
at a much higher level by the ISIS-DPD method, further decreasing computation
calculation demand, large mesoscale assemblies of ionic systems can be modeled
accurately predicting the role of ionic block length and solvent ionic strength on
morphology. While these approaches provide unique and cutting edge methods for
understanding mesoscale assembly, modeling ionic block copolymer assembly is a
field of research very much in its infancy.
4 Summary
In this paper, we have reviewed DPD for modeling BCP self-assembly. We presented a
summary of the main results of micellization theories for both neutral and ionic BCPs.
We briefly reviewed theoretically-derived power law dependencies between the characteristic parameters, such as the radius of gyration of micelles, the thickness of the
micellar corona, the aggregation number, block length and solvent ionic strength, in
the block copolymer micellization systems. Currently, the theory is limited to simplified models of coronal density and ion distributions for polyelectrolyte micelles. The
theoretical analysis of micellization of ionic BCPs is challenging compared to neutral
and more developments in this area are critically needed. A review on various applications of DPD in modeling neutral and ionic block copolymers demonstrated that
it has been extensively used to study various aspects of block copolymers. These
include the morphology and dynamics of the block copolymer micellization in solution. These studies helped to identify new morphologies of polymeric structures and
understand the underlying mechanisms of their formation. One of the great advantages to the DPD technique is the computational efficiency. Furthermore, recent
developments such as SRP and ISIS-DPD introduce efficient approaches to address
the electrostatic interactions and polymer entanglement in the DPD framework.
Although existing DPD models were proven to be very successful in simulating
block copolymer structures, there is always a demand for modeling more realistic
and detailed systems.