A5034160895- Block Copolymer Self-Assembly
- Polymer crystallization and properties
- Material Dynamics and Properties
- Machine Learning in Materials Science
- Phase Equilibria and Thermodynamics
- Advanced Polymer Synthesis and Characterization
- Polymer Nanocomposites and Properties
- Rheology and Fluid Dynamics Studies
- Protein Structure and Dynamics
- Tribology and Wear Analysis
- Thermal properties of materials
- Lipid Membrane Structure and Behavior
- Microwave Dielectric Ceramics Synthesis
- Conducting polymers and applications
- Polymer Foaming and Composites
- Ferroelectric and Piezoelectric Materials
- Advanced Materials Characterization Techniques
- Hydrogen embrittlement and corrosion behaviors in metals
- Composite Material Mechanics
- Enhanced Oil Recovery Techniques
- Advanced Memory and Neural Computing
- MXene and MAX Phase Materials
- Fuel Cells and Related Materials
- Nanopore and Nanochannel Transport Studies
- Petroleum Processing and Analysis
Xi’an Jiaotong-Liverpool University
2023-2025
Technical University of Darmstadt
2020-2023
Northwestern University
2023
University of Akron
2018
Learning pair interactions from experimental or simulation data is of great interest for molecular simulations. We propose a general stochastic method learning using differentiable simulations (DiffSim). DiffSim defines loss function based on structural observables, such as the radial distribution function, through dynamics (MD) The interaction potentials are then learned directly by gradient descent, backpropagation to calculate metric with respect potential MD simulation. This...
Abstract SiBN ceramics are widely considered to be the most promising material for microwave-transparent applications in harsh environments owing its excellent thermal stability and low dielectric constant. This work focuses on synthesis ceramization of single-source precursors preparation as well investigation corresponding microstructural evolution at high temperatures including molecular dynamic simulations. Carbon- chlorine-free perhydropolysilazanes were reacted with borane dimethyl...
Grafting polymer chains to the surface of nanoparticles overcomes challenge nanoparticle dispersion within nanocomposites and establishes high-volume fractions that are found enable enhanced material mechanical properties. This study utilizes coarse-grained molecular dynamics simulations quantify how shear modulus polymer-grafted (PGN) systems in their glassy state depends on parameters such as strain rate, size, grafting density, chain length. The results interpreted through further...
Polymer sequence engineering is emerging as a potential tool to modulate material properties. Here, we employ combination of genetic algorithm (GA) and atomistic molecular dynamics (MD) simulation design polyethylene–polypropylene (PE–PP) copolymers with the aim identifying specific high thermal conductivity. PE–PP various sequences at same monomer ratio are found have broad distribution conductivities. This indicates that has crucial effect on energy transport copolymers. A non-periodic...
Matrix-free nanocomposites made from polymer-grafted nanoparticles (PGN) represent a paradigm shift in materials science because they greatly improve nanoparticle dispersion and offer greater tunability over rheological mechanical properties comparison to neat polymers. Utilizing the full potential of PGNs requires deeper understanding how polymer graft length, density, chemistry influence interfacial interactions between particles. There has been great progress describing these effects with...
In the realm of multiscale molecular simulations, structure-based coarse-graining is a prominent approach for creating efficient coarse-grained (CG) representations soft matter systems, such as polymers. This involves optimizing CG interactions by matching static correlation functions corresponding degrees freedom in all-atom (AA) models. Here, we present versatile method, namely, differentiable (DiffCG), which combines multiobjective optimization and simulation. The DiffCG capable...
Multiblock copolymers (MBCPs) constitute a class of materials with distinctive structures and properties. Among MBCPs, linear grafted multiblock emerge as two promising candidates for advancing the development high-performance compatibilizers homopolymer mixtures. However, elucidation underlying mechanisms modulating their behaviors remains an unresolved challenge. Here, we conducted extensive dissipative particle dynamics (DPD) simulations to study compatibilization efficiency micelle...
Polysiloxanes are versatile polymeric materials with widespread applications in industries ranging from electronics to biomedical devices because of their unique thermal and viscoelastic properties. Accurate molecular simulations polysiloxanes essential for understanding broad a microscopic perspective. However, the accuracy these is highly dependent on quality force fields used. In this work, we present comprehensive benchmark development tailored polydimethylsiloxane, which one most widely...
Although heavy oil remains a crucial energy source, its high viscosity makes utilization challenging. We have performed an interpretable analysis of the relationship between molecular structure digital and using dynamics simulations combined with machine learning. In this study, we developed three “digital oils” to represent light, medium, oils in consideration their composition structure. Using (MD) simulations, calculated density, self-diffusion coefficient, these at various temperatures...
Polymer-grafted nanoparticles (PGNs) in matrix-free nanocomposites offer unique opportunities for highly loaded and superior mechanical performance compared to neat polymers. However, increasing Young's modulus with high nanoparticle volume fractions generally reduces toughness. This study uses coarse-grained molecular dynamics simulations examine how grafted chain length, grafting density, size affect the strain rate of glassy PGN systems. increases inorganic fraction but deviates across...
A quantitative prediction of polymer-entangled dynamics based on molecular simulation is a grand challenge in contemporary computational material science. The drastic increase relaxation time and viscosity high-molecular-weight polymeric fluids essentially limits the usage classic simulation. Here, we demonstrate systematic coarse-graining approach for modeling entangled polymers under slip-spring particle-field scheme. Specifically, frequency-controlled model, hybrid coarse-grained model...
Graft copolymers are widely used as compatibilizers in homopolymer blends. Computational modeling techniques for predicting the compatibilization efficiency of such polymeric materials have substantially accelerated their development. We employ an efficient particle-based simulation method, namely dissipative particle dynamics (DPD), to systematically investigate graft a wide range design parameters polymer chemistry, backbone and side chain lengths, number chains. find that regular (with...
Flexible and stretchable strain sensors are crucial components for wearable electronics that can detect quantify the stimuli from environment thus realize rapid feedback control of smart devices. However, reconciliation conflict between resourceful design conductive networks large-scale production in industry still faces a huge challenge. Herein, we present new flow-manipulated strategy to prepare sensor featuring helically intersected network, which exhibited easy integration,...
We have developed dissipative particle dynamics models for pure dipalmitoylphosphatidylcholine (DPPC), dioleoylphosphatidylcholine (DOPC), and dimyristoylphosphatidylcholine (DMPC) as well their binary ternary mixed membranes, coronavirus model membranes. The stabilities of surrounded by aqueous solutions containing up to 70 mol % ethanol (alcoholic disinfectants), been investigated at room temperature. found that 5–10 already a significant weakening effect on the magnitude depends membrane...
Abstract In hybrid particle‐field (hPF) simulations ( J. Chem. Phys. , 2009 130 214106), the entangled dynamics of polymer melts is lost due to chain crossability. Chains cross, because field‐treatment nonbonded interactions makes them effectively soft‐core. We introduce a multi‐chain slip‐spring model 2013 138 104907) into hPF scheme mimic topological constraints entanglements. The structure chains consistent with that regular molecular and not affected by introduction slip‐springs....
The topology of chains significantly modifies the dynamical properties polymer melts. Here, we extend a recently developed efficient simulation method, namely slip-spring hybrid particle-field (SS-hPF) model, to study structural and branched melts over large spatial-temporal scales. In coarse-grained SS-hPF polymers, bonded potentials are derived by iterative Boltzmann inversion from underlying fine-grained model. nonbonded computed density functional field instead pairwise interactions used...
Abstract We analyse the knotting behaviour of linear polymer melts in two types soft-core models, namely dissipative-particle dynamics and hybrid-particle-field as well their variants with slip-springs which are added to recover entangled dynamics. The probability form knots is found drastically higher model compared its parent hard-core molecular model. By comparing knottedness models without slip-springs, we find impact on properties be negligible. As a dynamic property, measure...
Ethanol is highly effective against various enveloped viruses and can disable the virus by disintegrating protective envelope surrounding it. The interactions between coronavirus (E) protein its membrane environment play key roles in stability function of viral envelope. By using molecular dynamics simulation, we explore underlying mechanism ethanol-induced disruption a model and, detail, E-protein lipids. We bilayer as N-palmitoyl-sphingomyelin 1-palmitoyl-2-oleoylphosphatidylcholine lipids...
We study the compatibilizing effect of copolymers different architectures on interface between two incompatible polymer phases by dissipative particle dynamics. Three base systems are investigated, namely weakly (interspecies repulsion parameter dynamics interaction αAB: 25 < αAB 30), intermediate-incompatible (30 ≤ 40), and strongly (αAB ≥ 40). find that compatibilization efficiency all regular block in can be predicted a power-law function, which contains Flory–Huggins parameter, areal...
The molecular level mechanism of heat transport across the interface between solid and liquid n-heneicosane monolayer graphene with three types defects (single-vacancy, multivacancy (MV), Stone–Wales (SW) (SW1 SW2 cases are considered based on orientation defects) has been studied using nonequilibrium dynamics simulations. influence alignment an ideal crystal structure (heneicosane molecules positioned perpendicular parallel to basal plane) two heating modes (in "heat-matrix" mode, enters...
Polysiloxanes are versatile polymeric materials with widespread applications in industries ranging from electronics to biomedical devices due their unique thermal and viscoelastic properties. Accurate molecular simulations of polysiloxanes essential for understanding broad the microscopic perspective. However, accuracy these is heavily dependent on quality employed force fields. In this work, we present a comprehensive benchmark development fields tailored polysiloxanes, focus predicting key...