A5032857315- Polymer crystallization and properties
- Surfactants and Colloidal Systems
- Advanced Polymer Synthesis and Characterization
- biodegradable polymer synthesis and properties
- Supramolecular Self-Assembly in Materials
- Material Dynamics and Properties
- Block Copolymer Self-Assembly
- Covalent Organic Framework Applications
- Enzyme Structure and Function
- Graphene research and applications
- Liquid Crystal Research Advancements
- Polymer Surface Interaction Studies
- Bone Tissue Engineering Materials
- Diatoms and Algae Research
- Polymer Nanocomposites and Properties
- Membrane Separation and Gas Transport
- Metal-Organic Frameworks: Synthesis and Applications
- Spectroscopy and Quantum Chemical Studies
- Pickering emulsions and particle stabilization
- Chemistry and Chemical Engineering
- Protein Structure and Dynamics
- Molecular spectroscopy and chirality
- Inorganic and Organometallic Chemistry
- Dendrimers and Hyperbranched Polymers
- Conducting polymers and applications
A. N. Nesmeyanov Institute of Organoelement Compounds
2014-2024
Russian Academy of Sciences
2012
Moscow State University
2010-2011
Bio-based semicrystalline polylactide (PLA) has a growing value as substitute for fossil-based polyesters in technical applications and biocompatible material medicine. The complexity of the behavior PLA, determined by presence different stereoisomers, role electrostatic interactions, its slow crystallization rate, makes computer simulations an important tool to discover new approaches control properties PLA-based materials. goal this review is summarize efforts simulate PLA materials with...
An algorithm involving classical molecular dynamics simulations with mapping and reverse procedure is here suggested to simulate the crosslinking of polystyrene dissolved in dichloroethane by monochlorodimethyl ether. The comprises consecutive stages: atomistic simulation a solution, structure onto coarse-grained model, crosslink formation, mapping, finally relaxation dry state. calculated values specific volume elastic modulus are reasonable quantitative correspondence experimental data.
Concentrated solutions of amphiphilic macromolecules with local helical structure were studied by means molecular dynamic simulations. It is shown that in poor solvent the are assembled into wire-like aggregates having complex core-shell structure. The core consists a hydrophobic backbone chains which intertwine around each other. protected shell hydrophilic side groups. In racemic mixture right-hand and left-hand helix chain braid bundles same chirality stacking at their ends. average...
Summary The influence of the cross‐linking agent concentration on macroscopic properties hypercrosslinked polystyrene networks was studied by means computer experiment. experiment includes consecutive stages molecular dynamics atomistic simulation a solution, mapping structure onto coarse‐grained model, crosslink formation, reverse mapping, determination samples (elastic modulus and specific surface). measurements elastic surface were performed in frameworks presentation. It shown that for...
ABSTRACT A mesoscopic model of poly(lactic acid) is developed where the polymer represented as an A‐graft‐B chain with monomer units consisting two covalently connected beads. coarse‐graining algorithm proposed to convert atomistic PLA into a coarse‐grained one. The based on simulations oligolactides take account terminal groups correctly. It was used for polylactide. Gyration radii and end distances chains well density melt are shown be in good agreement those obtained from simulations....
Impact of mixture composition on self-organization in concentrated solutions stiff helical and flexible macromolecules was studied by means molecular dynamics simulation. The were composed identical amphiphilic monomer units but a fraction f had backbones the remaining chains flexible. In poor solvents compacted coexist with bundles or filament clusters from few intertwined macromolecules. increase relative content leads to length clusters, alignment each other, then liquid-crystalline-like...
Effect of induced self-organization and liquid-crystal ordering disordered globules flexible amphiphilic macromolecules was observed in 1:1 mixtures stiff helical similar composition. Mixtures fully with various stiffness backbone were studied by means molecular dynamics simulation. It found that if the local structure is enough to induce formation aggregates packing poor solvent, segregate upon worsening solvent quality. In dilute solution are compacted into single hydrophobic core...
An algorithm is proposed to convert the coarse-grained A-graft-B model of polylactic acid into atomistic representation. In atoms backbone are mapped onto A beads, which form linear macromolecule, methyl groups B side pendants. The restores atomic positions based on beads with help pre-defined chain fragments, called templates. dimensions templates adjusted by affine transformation ensure coincidence in and transition between models conserves information about fine structure polymer chains....
Using complementary experimental and theoretical approaches, we demonstrate a way to obtain stimuli-responsive copolymers that form reversible globular nanostructures.
The phase diagram of helix–coil diblock copolymers was built via molecular dynamics simulation. Special morphologies such as cylinders with elliptical cross-sections on a distorted lattice and lamellae strict helical packing were characterized.