A5004164791- Block Copolymer Self-Assembly
- Physics and Engineering Research Articles
- Rheology and Fluid Dynamics Studies
- Machine Learning in Materials Science
- Material Dynamics and Properties
- Engineering and Materials Science Studies
- Advanced Polymer Synthesis and Characterization
- Polymer crystallization and properties
- Theoretical and Computational Physics
- Tribology and Lubrication Engineering
- Hydraulic and Pneumatic Systems
- Advanced Combustion Engine Technologies
- Ecology, Conservation, and Geographical Studies
- Computational Drug Discovery Methods
- Electric and Hybrid Vehicle Technologies
- Advancements in Photolithography Techniques
- Chemistry and Chemical Engineering
- Renewable Energy and Sustainability
- Vibrio bacteria research studies
- Environmental Science and Technology
- Environmental Impact and Sustainability
- Plant Reproductive Biology
- Antibiotic Resistance in Bacteria
- Civil and Structural Engineering Research
- Research, Science, and Academia
University of Chicago
2021-2024
University of Birmingham
2023-2024
University of Göttingen
2016-2023
CEA LETI
2016-2017
Commissariat à l'Énergie Atomique et aux Énergies Alternatives
2016-2017
STMicroelectronics (France)
2016-2017
STMicroelectronics (Switzerland)
2015
Polymeric materials are integral components of nearly every aspect modern life. However, developing cheminformatic solutions for polymers has been difficult since they large stochastic molecules with hierarchical structures spanning multiple length scales. Here we present the design a general material data model that underpins Community Resource Innovation in Polymer Technology (CRIPT) ecosystem.
A hierarchical (triple scale) simulation methodology is presented for the prediction of dynamical and rheological properties high molecular-weight entangled polymer melts. The consists atomistic, moderately coarse-grained (mCG), highly slip-spring (SLSP) simulations. At mCG level, a few chemically bonded atoms are lumped into one bead. this chemical identity underlying atomistic system interchain topological constraints (entanglements) preserved. interaction potentials derived by matching...
Abstract Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of can be greatly expanded by providing access to advanced sampling methods techniques that permit calculation the relevant underlying free energy landscapes. In this sense, software seamlessly adapted a broad range complex systems is essential. Building on past efforts provide open-source community-supported sampling, we introduce PySAGES, Python implementation Software...
Generative BigSMILES (G-BigSMILES) serves as a tool, providing concise description that enables the generation of realistic ensembles polymeric molecules, facilitating automated simulations and machine learning.
A recently proposed hierarchical triple-scale simulation methodology (Behbahani et al., Macromolecules, 2021, 54, 2740–2762) is applied to cis-1,4 polyisoprene melts of a broad range molecular weights, from oligomers commercial-grade entangled materials. Dynamics are systematically probed over 12 orders magnitude in time using combination atomistic and bottom-up parameterized coarse-grained slip-spring simulations. Following calibration the simulations end-to-end autocorrelation function,...
Coarse grained simulation approaches provide powerful tools for the prediction of equilibrium properties polymeric systems. Recent efforts have sought to develop coarse-graining strategies capable predicting non-equilibrium behavior entangled materials. Slip-link and slip-spring models, in particular, been shown be reproducing several key aspects linear response rheology polymer melts. In this work, we extend a previously proposed multi-chain model way that correctly incorporates effects...
The two species that account for most cases of
We introduce a groundbreaking framework that addresses the challenges inherent in multimodal emotion recognition when some data channels are absent. Unlike previous approaches, our method harnesses invariant feature learning coupled with missing modality synthesis to construct robust joint representations from incomplete inputs. By employing an advanced constraint based on central moment discrepancy (CMD) measures and novel cross-modality mechanism, Universal Invariant Imagination Network...
Shear flow is a versatile strategy to align microphase-separated morphologies of diblock copolymers over macroscopic scales. Details the local mechanism reorientation toward steady, nonequilibrium state, however, are only incompletely understood. Using large scale molecular simulation as well experiments, we study shear-alignment using lamella-forming, symmetric, unentangled in steady and oscillatory shear flow. First homogeneously oriented systems investigate stability different...
Using particle-based Monte Carlo simulations and continuum modeling, we study the self-assembly of asymmetric diblock copolymers in course solvent evaporation. We examine effects evaporation rate selectivity on structure formation, especially alignment cylindrical domains minority block. The comparison two simulation techniques facilitates identifying general trends upon parameter variation, while their inherent differences help us to understand role single-chain dynamics, fluctuations,...
A microscopic molecular model of polymeric molecules that captures the effects topological constraints is used to consider how microphase segregation can alter distribution entanglements both in space and along chain contours. Such are obtained by using Z1 algorithm, it found for diblock copolymers lamellar morphology they not homogeneously distributed, but instead exhibit a spatial dependence as consequence self-organization polymer blocks. The specific shape inhomogeneous affected weight...
Abstract The purpose of this study is the development phase‐separating diblock copolymer model systems suitable for comparison between orientation process under shear and computer simulations same process. To do so, polymer have to fulfill certain requirements like similar dynamics both blocks, which are associated with comparable glass transition temperatures. such as poly(ethyl methacrylate)‐ b ‐poly(2‐vinylpyridine) or tuning already established polystyrene‐ via copolymerization...
The self-assembly of soft matter provides a practical and scalable route toward the production nanostructured materials, with minimal need for direct intervention at nanoscopic length scales. Symmetric diblock copolymers, which can self-assemble into lamellar phase, are prototype this class materials. In work, we introduce machine learning model that is trained by intermediate time-scale simulations soft, coarse-grained model. aim to simulate defect kinetics in morphology, as material...
A supercooled fluid close to the glass transition develops nonlocal shear-stress correlations that anticipate emergence of elasticity. We performed molecular dynamics simulations a binary Lennard-Jones mixture at different temperatures and investigated spatiotemporal autocorrelation function shear stress for wavevectors, q, from locally measured Fourier-transformed tensor. Anisotropic are observed non-zero exhibiting strongly damped oscillations with characteristic frequency ω(q). comparison...
Machine learning (ML) has emerged as a promising technology to accelerate materials discovery.
Diblock copolymers play an important role in the fabrication of battery materials and fuel cells. For these applications, one block provides mechanical stability, whereas other is conducting. The application characteristics material critically depend on morphology multicomponent material, three-dimensional, percolating domains conducting are preferred. In this work, we investigate nonequilibrium diblock after a quench from disordered phase. After spinodal self-assembly, observe...
The self-assembly of cylinder-forming diblock copolymer solutions in the course solvent evaporation presence an electric field is studied by particle-based simulations. provides additional control evaporation-induced (EISA) and enlarges processing window, which results desired formation cylindrical domains that are perpendicularly oriented to film surface. Two effects highlighted: (i) If components AB block exhibit different permittivities, dielectrophoretic forces align internal interfaces...
A new methodology and the corresponding C++ code for mesoscopic simulations of elastomers are presented. The test system, crosslinked ds-1'4-polyisoprene' is simulated with a Brownian Dynamics/kinetic Monte Carlo algorithm as dense liquid soft, coarse-grained beads, each representing 5-10 Kuhn segments. From thermodynamic point view, system described by Helmholtz free-energy containing contributions from entropic springs between successive beads along chain, slip-springs entanglements on...
Recent advances in nano-rheology require that new techniques and models be developed to precisely describe the equilibrium non-equilibrium characteristics of entangled polymeric materials their interfaces at a molecular level. In this study, slip-spring (SLSP) model is proposed capture dynamics polymers interfaces, including those between liquids, liquids vapors, solids. The SLSP employs highly coarse-grained approach, which allows for comprehensive simulations entire nano-rheological...
The BigSMILES notation, a concise tool for polymer ensemble representation, is augmented here by introducing an enhanced version called generative BigSMILES. G-BigSMILES designed workflows, and complemented tailored software tools ease of use. This extension integrates additional data, including reactivity ratios (or connection probabilities among repeat units), molecular weight distributions, size. An algorithm, interpretable as graph devised that utilizes these enabling molecule generation...
SEM images provide valuable information about patterning capability. Geometrical properties such as Critical Dimension (CD) can be extracted from them and are used to calibrate OPC models, thus making more robust reliable. However, there is currently a shortage of appropriate metrology tools inspect complex two-dimensional patterns in the same way one would work with simple one-dimensional patterns. In this article we present full framework for analysis images. It has been proven fast,...