Browsing Science (Faculty of) by Subject "self-consistent field theory"
Now showing items 1-20 of 28
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An alternative derivation of orbital-free density functional theory
(AIP, 2019-05-28)Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function ... -
Application of a constant hole volume Sanchez–Lacombe equation of state to mixtures relevant to polymeric foaming
(Royal Society of Chemistry, 2018)A variant of the Sanchez–Lacombe equation of state is applied to several polymers, blowing agents, and saturated mixtures of interest to the polymer foaming industry. These are low-density polyethylene– carbon dioxide and ... -
Applications of the Wormlike Chain Model in Polymer Physics: Self-consistent Field Theory
(University of Waterloo, 2013-04-30)The self-consistent field theory (SCFT) has reveived a great success in prediction of the physical properties of a variety of polymeric systems in the recent two decades. However, the traditional SCFT is based on the ... -
Atomic shell structure from an orbital-free-related density-functional-theory Pauli potential
(American Physical Society, 2020-07)Polymer self-consistent field theory techniques are used to find radial electron densities and total binding energies for isolated atoms. Quantum particles are modeled as Gaussian threads with ring-polymer architecture in ... -
Atomic Shell Structure in a Ring Polymer Formulation of Orbital-Free Density Functional Theory
(University of Waterloo, 2022-08-18)An alternative approach to orbital-free density functional theory based on self-consistent field theory for ring polymers is proposed and applied to isolated atoms on the periodic table in their ground-state. Using a ... -
Benchmarking a self-consistent field theory for small amphiphilic molecules
(RSC publishing, 2012-08-14)A minimalist self-consistent field theory for small amphiphilic molecules is presented. The equations for this model are less involved than those for block copolymers and are easily implemented computationally. A new ... -
Bidirectional mapping between self-consistent field theory and molecular dynamics
(AIP Publishing, 2007-10-08)A bidirectional mapping scheme that bridges particle-based and field-based descriptions for polymers is presented. Initial application is made to immiscible homopolymer blends. The forward mapping (upscaling) approach ... -
Block Copolymer-Directed Assembly of Nanoparticles: Forming Mesoscopically Ordered Hybrid Materials
(American Chemical Society, 2002)Mixtures of diblock copolymers and nanoscopic spherical particles can yield well-ordered hybrid materials, which can be used for separation processes, catalysis, and optoelectronic applications. Predicting the morphologies ... -
Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development
(AIP publishing, 2014-10-01)Molecularly asymmetric triblock copolymers progressively grown from a parent diblock copolymer can be used to elucidate the phase and property transformation from diblock to network-forming triblock copolymer. In this ... -
Effect of Temperature and Pressure on Surface Tension of Polystyrene in Supercritical Carbon Dioxide
(ACS Publications, 2007-02-15)The surface tension of polymers in a supercritical fluid is one of the most important physicochemical parameters in many engineering processes, such as microcellular foaming where the surface tension between a polymer melt ... -
Elastic moduli of multiblock copolymers in the lamellar phase
(AIP Publishing, 2004-02-22)We study the linear elastic response of multiblock copolymer melts in the lamellar phase, where the molecules are composed of tethered symmetric AB diblock copolymers. We use a self-consistent field theory method, and ... -
Entropically Driven Formation of Hierarchically Ordered Nanocomposites
(American Physical Society, 2002)Using theoretical models, we undertake the first investigation into the rich behavior that emerges when binary particle mixtures are blended with microphase-separating copolymers. We isolate an example of coupled self-assembly ... -
Improved convergence in block copolymer self-consistent field theory by Anderson mixing
(American Institute of Physics, 2004)A modification to real space polymeric self-consistent field theory algorithms that greatly improves the convergence properties is presented. The method is based on Anderson mixing (D. G. Anderson, J. Assoc. Comput. Mach. ... -
Maximal cell density predictions for compressible polymer foams
(Elsevier, 2012-12-05)Thermodynamic upper bounds for polymer foam cell densities are predicted using compressible selfconsistent field theory. It is found that the incompressible limit always gives the highest, and therefore ultimate, upper ... -
Nanoparticle-regulated phase behavior of ordered block copolymers
(RSC publishing, 2008-06-30)Although block copolymer motifs have received considerable attention as supramolecular templates for inorganic nanoparticles, experimental observations of a nanostructured diblock copolymer containing inorganic ... -
Ordering and Reverse Ordering Mechanisms of Triblock Copolymers in the Presence of Solvent
(MDPI, 2009-02-27)Self-consistent field theory is used to study the self-assembly of a triblock copolymer melt. Two different external factors (temperature and solvent) are shown to affect the self-assembly. Either one or two-step self-assembly ... -
Ordering mechanisms in triblock copolymers
(American Physical Society, 2004)The ordering mechanisms for an ABC triblock copolymer system are studied using self-consistent field theory. We find a two-phase mechanism, similar to what has been suggested experimentally two-step mecha- nism. Analysis ... -
Origin of change in molecular-weight dependence for polymer surface tension
(APS publishing, 2008-09-30)Self-consistent-field theory is used to reproduce the behavior of polymer surface tension with molecular-weight for both lower and higher molecular-weight polymers. The change in behavior of the surface tension between ... -
Origins of Elastic Properties in Ordered Block Copolymer/Nanoparticle Composites
(American Chemical Society, 2004)We predict a diblock copolymer melt in the lamellar phase with added spherical nanoparticles that have an affinity for one block to have a lower tensile modulus than a pure diblock copolymer system. This weakening is due ... -
Origins of the failure of classical nucleation theory for nanocellular polymer foams
(RSC publishing, 2011-07-06)Relative nucleation rates for fluid bubbles of nanometre dimensions in polymer matrices are calculated using both classical nucleation theory and self-consistent field theory. An identical model is used for both calculations ...