Predicting the phases of a two-dimensional hard-rod system with real-space self-consistent field theory

Thompson, Russell B.

doi:10.1103/physreve.74.041501

Cited by 12 publications

(3 citation statements)

References 33 publications

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“…In order to begin addressing the first design rule of Frenkel and Wales [5], specifically that desired structures should be kinetically accessible, a dynamic form of this new SCFT, one that should include bonding effects, could be developed. Since the aforementioned future directions would require longer calculations, recent advances in Anderson iteration could be implemented for this new SCFT in order to speed convergence [33][34][35][36]. This, combined with an approximation related to the smallness of the volume ratio parameter α, could allow more realistic volume ratios between colloids and solvent molecules to be studied.…”

Section: Discussionmentioning

confidence: 99%

The self-assembly of particles with isotropic interactions

Konigslow¹,

Cardenas-Mendez²,

Thompson³

et al. 2013

J. Phys.: Condens. Matter

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A generic field-theoretic model for the self-assembly of particles with isotropic interactions, mo tivated by ideas in DNA-mediated colloidal assembly, is presented. A simplest possible system of colloids in explicit solvent is examined to determine the ability of non-connected particles to form complex nanometre or micron scale equilibrium structures in the absence of confounding ki netic effects. It is found that non-trivial morphologies are possible and that, for this effectively one component system, these parallel the phases of diblock copolymer melts for certain parameter choices, despite the absence of connectivity or packing frustration in the model. An explanation for the morphological similarity between these architecturally disparate systems is given. For other parameter choices, it is found that meta-stable and defected phases become more common, and that similarity with block copolymer morphologies decreases.

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Section: Discussionmentioning

confidence: 99%

The self-assembly of particles with isotropic interactions

Konigslow¹,

Cardenas-Mendez²,

Thompson³

et al. 2013

J. Phys.: Condens. Matter

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“…The input and output field coefficients were mixed using Picard and Anderson iteration in order to converge the results. Full details of the numerical method can be found in refs and − .…”

Section: Theorymentioning

confidence: 99%

Molecular Bonding in an Orbital-Free-Related Density Functional Theory

Sillaste

Thompson

2022

J. Phys. Chem. A

Self Cite

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A density functional theory based on polymer self-consistent field theory is applied to systems of two atoms in order to show that this approach is capable of predicted molecular bonding. Periodic table elements from hydrogen up to neon are examined and homonuclear diatomic molecules are found to form for H 2 , N 2 , O 2 , and F 2 , in agreement with known results. The heteronuclear molecules CO and HF, which are known to exist under ambient conditions, are also found to be stable. Bond lengths for most of these molecules agree with experimental results to within less than 8%, with the exception of O 2 and F 2 which deviate more significantly. The bonding energy for H 2 is given and is within 16% of the known value, but fundamental vibrational frequencies do not agree well with experiment. The main approximations of the theory are very simple and include a Fermi−Amaldi correction to the electron−electron interaction to account for self-interactions and a basic expression for the Pauli potential to account for the exclusion principle. The self-consistent equations are solved in terms of basis functions that encode the cylindrical symmetry of diatomic molecules. Since orbitals are not used, the approach is related to orbital-free density functional theory.

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“…Various tools have been used to study the mixture of block copolymers and nanoparticles in bulk, such as self-consistent-field theory/density functional theory, − self-consistent-field theory, , hybrid field theory, Monte Carlo, , dissipative particle dynamics, molecular dynamics, and strong segregation theory. ,− Among these methods, field theory is a powerful technique for characterizing the system. Balazs and co-workers developed a theoretical approach for calculating the morphology and thermodynamic behavior of block copolymer/nanoparticle mixture without requiring a priori knowledge of the equilibrium structures. − This approach combines a self-consistent-field theory (SCFT) for polymers and a density functional theory (DFT) for particles.…”

Section: Introductionmentioning

confidence: 99%

Self-Assembly Behavior of Amphiphilic Block Copolymer/Nanoparticle Mixture in Dilute Solution Studied by Self-Consistent-Field Theory/Density Functional Theory

Zhang

Lin

2007

Macromolecules

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A theoretical approach combining self-consistent-field theory (SCFT) for fluids and density functional theory (DFT) for particles was applied to investigate the self-assembly behavior of amphiphilic diblock copolymer/nanoparticle mixture in dilute solution. Two kinds of hydrophobic nanoparticles are studied: one is that the particles are selective to hydrophobic blocks but are incompatible with hydrophilic blocks, and the other is that the particles are nonselective to hydrophobic and hydrophilic blocks. For both cases, the self-association of amphiphilic block copolymer/nanoparticle mixture is observed, and the nanoparticles are spatially organized in the clusters. The aggregate morphologies can be tuned by the particle radius and particle volume fraction. For the selective particles, the aggregate morphologies of amphiphilic block copolymer/nanoparticle mixture can experience a transition from vesicles to mixture of circlelike and rod micelles as the particle radius and/or particle volume fraction increase. For the nonselective nanoparticles, the large compound micelles are produced instead of the vesicles. The large compound micelles transform to the mixture of large compound micelles and circlelike micelles with an increase in particle volume fraction and/or radius. The distribution of nanoparticles in the clusters is also affected by the particle radius and volume fraction. For both cases, when the values of nanoparticle radius and/or volume fraction are small, the nanoparticles are almost uniformly distributed in the cores of micelles. However, the particles tend to localize near the interfaces between the core and shell with increasing particle volume fraction and/or radius.

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Predicting the phases of a two-dimensional hard-rod system with real-space self-consistent field theory

Cited by 12 publications

References 33 publications

The self-assembly of particles with isotropic interactions

The self-assembly of particles with isotropic interactions

Molecular Bonding in an Orbital-Free-Related Density Functional Theory

Self-Assembly Behavior of Amphiphilic Block Copolymer/Nanoparticle Mixture in Dilute Solution Studied by Self-Consistent-Field Theory/Density Functional Theory

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