A5027036200- Block Copolymer Self-Assembly
- Advanced Polymer Synthesis and Characterization
- Material Dynamics and Properties
- Polymer crystallization and properties
- Theoretical and Computational Physics
- Protein Structure and Dynamics
- Advancements in Battery Materials
- Advanced Battery Materials and Technologies
- Polymer Nanocomposites and Properties
- Rheology and Fluid Dynamics Studies
- Spectroscopy and Quantum Chemical Studies
- Polymer composites and self-healing
- Phase Equilibria and Thermodynamics
- Polymer Science and Applications
- Conducting polymers and applications
- Injection Molding Process and Properties
- Force Microscopy Techniques and Applications
- Electrostatics and Colloid Interactions
- Material Properties and Applications
- Machine Learning in Materials Science
- Advanced Battery Technologies Research
- Epoxy Resin Curing Processes
- Fuel Cells and Related Materials
Center for Integrated Nanotechnologies
2023-2024
Sandia National Laboratories
2023-2024
University of California, Santa Barbara
2019-2023
The hexagonally close-packed (HCP) sphere phase is predicted to be stable across a narrow region of linear block copolymer space, but the small free energy difference separating it from face-centered cubic spheres usually results in coexistence. Here, we report discovery pure HCP melts with A = poly(2,2,2-trifluoroethyl acrylate) ("F") and B poly(2-dodecyl ("2D") or poly(4-dodecyl ("4D"). In 4DF diblocks F4DF triblocks, emerges substantial range A-block volume fractions (circa fA 0.25-0.30),...
A versatile and scalable strategy is reported for the rapid generation of block copolymer libraries spanning a wide range compositions starting from single parent copolymer. This employs automated operationally simple chromatographic separation that demonstrated to be applicable variety chemistries on multigram scales with excellent mass recovery. The corresponding phase diagrams exhibit increased compositional resolution compared those traditionally constructed via multiple, individual...
The distinctiveness of nonconcatenated ring polymers, as manifested in their fractal globular conformations and self-similar dynamics with no long-lived entanglement network, propels the idea using topology to transform phase behavior block copolymers. With limited experimental studies high-molecular-weight diblock large-scale molecular simulations symmetric copolymers are used investigate effects on behavior. absence an network facilitates phase-separation kinetics, suggesting relative ease...
We use self-consistent field theory (SCFT) to map phase boundaries between periodic microphases for linear, comb-like, and bottlebrush diblock copolymers with continuous Gaussian, discrete freely jointed chain statistics. By using a properly defined asymmetry parameter, composed of variety architectural parameters including side-chain length segment length, we obtain universal diagram sphere phases that include A15 σ phases. do not observe transition from comb-like scaling parameter...
Polymers are an effective test bed for studying topological constraints in condensed matter due to a wide array of synthetically available chain topologies. When linear and ring polymers blended together, emergent rheological properties observed as the blend can be more viscous than either individual components. This behavior arises since ring-linear blends form long-lived thread polymers. Here, we demonstrate how Gauss linking integral used efficiently evaluate relaxation polymer blends....
A wide range of field-update algorithms for polymer self-consistent field theory (SCFT) and theoretic simulations (FTSs) are analyzed. We provide the first direct comparison between Anderson mixing fictitious relaxational dynamics SCFT find nearly equivalent performance when both schemes properly tuned. also show that predictor–corrector most efficient among approaches despite increased costs per step. For FTS, adaptive time stepping is found to dramatically improve algorithm stability...
We present a new methodology for polymer self-consistent field theory (SCFT) that has spectral accuracy in the contour dimension while retaining linear scaling of computational effort with system size. In contrast, traditional linear-scaling algorithms only have polynomial order accuracy. The improved allows faster simulations and lower memory costs compared to algorithms. methods are enabled by converting from an auxiliary representation recently developed "polymer coherent states" framework.
We study a binary blend of telechelic homopolymers that can form reversible AB-type bonds at the chain ends. Reversibly bonding polymers display novel material properties, including thermal tunability and self-healing, are not found in conventional covalently bonded polymers. Previous studies reversibly polymer systems have been limited by computational demand accounting for an infinite number possible reaction products spatially inhomogeneous, self-assembled structure. demonstrate newly...
Disparate polymers often do not mix well, and the resulting immiscible interfaces are mechanically weaker than bulk, which is undesirable for many technological applications. Large-scale molecular simulations performed to demonstrate effectiveness of diblock ring as a new type adhesive polymer interfaces. The peak stress σ
Polymers are an effective test-bed for studying topological constraints in condensed matter due to a wide array of synthetically-available chain topologies. When linear and ring polymers blended together, emergent rheological properties observed as the blend can be more viscous than either individual components. This behavior arises since ring-linear blends form long-lived thread polymers. Here, we demonstrate how Gauss linking integral used efficiently evaluate relaxation polymer blends....
We perform all-atom molecular dynamics simulations of lithium triflate in 1,2-dimethoxyethane using six different literature force fields. This system is representative many experimental studies salts solvents and polymers. show that multiple historically common fields for ions give qualitatively incorrect results when compared with those from experiments quantum chemistry calculations. illustrate the importance correctly selecting field parameters recommendations on choice electrolyte applications.