A5100323036- Computational Drug Discovery Methods
- Polymer Surface Interaction Studies
- Machine Learning in Materials Science
- Electrostatics and Colloid Interactions
- Nanopore and Nanochannel Transport Studies
- Advanced Multi-Objective Optimization Algorithms
- Epoxy Resin Curing Processes
- Lipid Membrane Structure and Behavior
- Semiconductor Lasers and Optical Devices
- Advanced Sensor and Energy Harvesting Materials
- Carbon Nanotubes in Composites
- Optimal Experimental Design Methods
- Intermetallics and Advanced Alloy Properties
- Corrosion Behavior and Inhibition
- Block Copolymer Self-Assembly
- Silicone and Siloxane Chemistry
- Recommender Systems and Techniques
- Electrocatalysts for Energy Conversion
- Microstructure and mechanical properties
- Synthesis and properties of polymers
- Topological Materials and Phenomena
- Polymer composites and self-healing
- Metaheuristic Optimization Algorithms Research
- Semiconductor Quantum Structures and Devices
- Hydrogels: synthesis, properties, applications
University of Connecticut
2020-2024
Shenyang Pharmaceutical University
2023
Hunan University of Science and Technology
2023
Hebei University of Technology
2023
Hangzhou City University
2023
Nanjing University of Science and Technology
2012-2021
London Rebuilding Society
2020
Beijing University of Chemical Technology
2018
Memorial University of Newfoundland
2017
Memorial
2017
Polyelectrolyte (PE) brushes are a special class of polymer (PBs) containing charges. Polymer chains attain "brush"-like configuration when they grafted or get localized at an interface (solid-fluid liquid-fluid) with sufficiently close proximity between two-adjacent - such triggers particular nature interaction the adjacent molecules forcing them to stretch orthogonally grafting interface, instead random-coil arrangement. In this review, we discuss theory, synthesis, and applications PE...
We propose a chemical language processing model to predict polymers’ glass transition temperature (Tg) through polymer (SMILES, Simplified Molecular Input Line Entry System) embedding and recurrent neural network. This only receives the SMILES strings of polymer’s repeat units as inputs considers sequential data at character level. Using this method, there is no need calculate any additional molecular descriptors or fingerprints polymers, thereby, being very computationally efficient. More...
Eugenol-modified polysiloxane additives can significantly increase the performance of epoxy resin coatings in terms thermal stability, hydrophobicity and resistance to water penetration.
Bottlebrush polymers (BBPs) of different architecture are considerable interest for a broad range applications, including nanomedicine, electronics, and self-healing materials. Using atomistic molecular dynamics simulations, we investigate compare the structural hydration properties cyclic linear poly(vinyl alcohol)-graft-poly(ethylene oxide) (PVA-g-PEONsc) BBPs in aqueous solution as functions PEO side-chain length, Nsc. We find that overall smaller than corresponding their shape changes...
Nodal-chain fermions, which are novel topological states of matter, have been hotly discussed in the field nonmagnetic materials. Here, by using first-principles calculations and symmetry analysis, we propose realization a fully spin-polarized nodal chain several spinel half metals, including ${\mathrm{LiV}}_{2}{\mathrm{O}}_{4}, {\mathrm{VMg}}_{2}{\mathrm{O}}_{4}, {\mathrm{FeAl}}_{2}{\mathrm{O}}_{4}$, ${\mathrm{NiAl}}_{2}{\mathrm{O}}_{4}$. In these materials, ferromagnetic state takes on...
Polymer-grafted nanopores allow the control of pore permittivity, which can be exploited in many nanotechnological applications. Using atomistic molecular dynamics simulations, we investigate effect cosolvents on structural properties and gating capability poly(ethylene oxide) (PEO) grafted gold filled with mixed cosolvent- aqueous solution. We found that all cosolvents, tetrahydrofuran (THF), ethanol, butanol, acetic acid (ATA), isobutyric (IBA), adsorb onto nanopore surface releasing water...
There are rather few articles in the literature so far that deal with dynamic multi-objective optimization problems. This article introduces a orthogonal evolutionary algorithm called "DOMOEA", generalizes an earlier paper of ours (on (OMOEA-II) (Zeng et al., 2005)) to environments. DOMOEA solves particular class problems, namely those have continuous decision variables. new uses results, before any environmental change, as initial population after change. It applies "orthogonal design...
Machine-learning models enable important substructure detection and property prediction for drug–membrane interactions.
A series of π-conjugated polymers made up tetrathiafulvalene vinylogue (TTFV) and phenylacetylene repeat units was synthesized investigated as supramolecular hosts for non-covalent functionalization single-walled carbon nanotubes (SWNTs). Adopting a folding conformation in the neutral state, these can effectively interact with individual SWNTs forming complexes good solubility organic solvents. Responding to certain external chemical stimuli (e.g., oxidation or protonation), however, change...
Polymer-grafted nanopores are used in several nanotechnological applications which demand control of structural and hydration properties the grafted polymers. By means atomistic molecular dynamics simulations, we systematically investigate chain length grafting density effects on conformation poly(ethylene oxide) (PEO) to gold different radii. We find that if pore size exceeds polymer length, increasing or for a given results conformational changes from pancake-like shapes well-hydrated...
Polymer-grafted nanopores are widely used for controlled material transportation and flow regulation. Using atomistic nonequilibrium molecular dynamics simulations, we systematically investigate the effect of external on morphological hydration properties poly(ethylene oxide) (PEO) grafted gold nanopore especially how this is further regulated by PEO chain length, grafting density, pore sizes. We found that undergoes a coil-to-stretch transition becomes more aligned with direction an...
The design and development of high-temperature polymers have been an experimentally-driven trial-and-error process guided by experience, intuition, conceptual insights. However, such Edisonian approach is often costly, slow, biased towards certain chemical space domains, limited to relatively small-scale studies, which may easily miss promising compounds. To overcome this challenge, we formulate a data-driven machine-learning (ML) approach, integrated with high-fidelity molecular dynamics...
The influenza A (H5N1) virus attracts a worldwide attention and calls for the urgent development of novel antiviral drugs. In this study, explicitly solvated flexible docking molecular dynamics (MD) simulations were used to study interactions between H5N1 sub-type hemagglutinin (HA) various catechin compounds, including EC ([–]-epicatechin), EGC ([–]-epigallocatechin), ECG ([–]-epicatechin gallate) EGCG ([–]-epigallocatechin gallate). four compounds have respective binding specificities...
In this short paper, we revisit the scaling relationships for spherical polymer brushes (SPBs), i.e., grafted to rigid, particles. Considering that can be described encased in a series of hypothetical blobs, identify significant physical discrepancies model Daoud and Cotton (Journal Physics, 1982), which is considered state art modeling SPBs. We establish "brush" configuration molecules forming SPBs possible only if swelling ratio (which end-to-end length blob-encased segment corresponding...
Abstract A landmark feature of the Weyl system is that it possesses Fermi arc surface states. In this work, we demonstrate states connect vacuum state and points gyromagnetic metamaterials (GMs). The nonzero Chern numbers Berry phases show nontrivial topological property GMs in momentum space. Full-wave simulations chiral waves on boundary between can achieve robustness against sharp corners step-type configurations. Remarkably, switch be realized by adopting two different GMs. We...
Herein, two types of Fc-based hypercrosslinked polymers (HHCP and DHCP) with high BET surface area (953.9 1062.7 m2 g−1) were prepared by direct one-step phenolic polycondensation aiming at uptake capacity towards H2. As expected, the hydrogen values HHCP DHCP notably higher than those porous a under same conditions. The maximum H2 HCPs 77 K/1.0 bar are determined to be 2.51 wt % for 2.74 DHCP, respectively. Despite pore structure playing determinant role in adsorption, adsorption sites...
Abstract New asymmetrical aromatic dichlorophthalimide monomers containing pendant groups (trifluoromethyl or methyl) were conveniently prepared from inexpensive and commercially available compounds. With these monomers, a new class of soluble polyimides with regioirregular structure within the polymer backbone was obtained by Ni(0)‐catalyzed polymerization method. The structures polymers confirmed various spectroscopic techniques. displayed better solubility higher thermal stability than...