A5004660095- Nanopore and Nanochannel Transport Studies
- Block Copolymer Self-Assembly
- Spectroscopy and Quantum Chemical Studies
- Rheology and Fluid Dynamics Studies
- Membrane Separation Technologies
- Fuel Cells and Related Materials
- Surfactants and Colloidal Systems
- Computational Drug Discovery Methods
- Electrostatics and Colloid Interactions
- Machine Learning in Materials Science
- Material Dynamics and Properties
- Polymer crystallization and properties
- Supramolecular Self-Assembly in Materials
- bioluminescence and chemiluminescence research
- Chemistry and Chemical Engineering
- Biosensors and Analytical Detection
- Microfluidic and Capillary Electrophoresis Applications
- Carbon Nanotubes in Composites
- Membrane-based Ion Separation Techniques
- Terahertz technology and applications
- Conducting polymers and applications
- Advanced biosensing and bioanalysis techniques
- Mechanical and Optical Resonators
- Theoretical and Computational Physics
- RNA Interference and Gene Delivery
Zhejiang Shuren University
2023-2024
Chinese Academy of Sciences
2012-2016
Computer Network Information Center
2014-2016
State Key Laboratory of Polymer Physics and Chemistry
2012-2013
Beijing National Laboratory for Molecular Sciences
2012-2013
Institute of Chemistry
2013
Artificial intelligence (AI) is an effective tool to accelerate drug discovery and cut costs in processes. Many successful AI applications are reported the early stages of small molecule discovery. However, most those require a deep understanding software hardware, focus on single field that implies data normalization transfer between still challenge for normal users. It usually limits application Here, based series robust models, we formed one-stop, general purpose, AI-based platform,...
We employed dissipative particle dynamics simulations to explore the phase behavior of T-shaped ternary amphiphiles composed rodlike cores connected by two incompatible end chains and side grafted segments. By fine-tuning number terminal lateral beads, three diagrams for model systems with different chain lengths are constructed in terms temperature length, which have some common features mostly compare favorably experimental studies exception a couple new phases. It is worthwhile highlight...
Molecular property prediction holds significant importance in drug discovery, enabling the identification of biologically active compounds with favorable drug-like properties. However, low data problem, arising from scarcity labeled poses a substantial obstacle for accurate predictions. To address this challenge, we introduce novel architecture, AttFPGNN-MAML, few-shot molecular prediction. The proposed approach incorporates hybrid feature representation to enrich representations and model...
Unlike macroscale systems, symmetry breaking could lead to surprising results for nanoscale systems.
The transport of water molecules through carbon nanotubes (CNTs) is primary importance for understanding water-mediated biological activities as well the design novel nanoporous materials. Herein, we analyze flow CNTs by using molecular dynamics simulations with hope finding basic parameters determining value. Of particular interest that a simple equation function diffusion, occupancy and CNT size, can describe different sizes. Specifically, both simulation exhibit power law relations...
We use molecular dynamics simulations to analyze the single-file transport behavior of a simple liquid through narrow membrane channel. With decrease liquid-channel interaction, flow exhibits remarkable maximum owing competition liquid-liquid and interactions. Surprisingly, this is coupled sudden reduce occupancy, where particle moving channel alone at nearly constant velocity, rather than in collective motion mode. Further investigation on encountered energy barrier suggests that should be...
Benefitting from the rigid backbone and π–π stacking interactions, arylene ethynylene macrocycles (AEMs) have a high tendency toward stable nanotube assembly, which brings about potential in transmembrane channel use. Herein, we use molecular dynamics simulations to study transport properties of water molecules through such macrocycle (MNT) embedded DPPC bilayer membrane. For comparison, also consider structurally less complex carbon (CNT) with similar size. We find that due spatial...
Although great effort has been made on the transport properties of water molecules through nanometer channels, our understanding effect some basic parameters are still rather poor. In this article, we use molecular dynamics simulations to study temperature single‐file a hydrophobic channel. Of particular interest is that flow and average translocation time both exhibit exponential relations with temperature. Based continuous‐time random‐walk model Arrhenius equation, explore new physical...
Terahertz electromagnetic field greatly affects the transport of single-file water molecules through a carbon nanotube.
The design of a water pump, which has huge potential for applications in nanotechnology and daily life, is the dream many scientists. In this paper, we successfully nanometer pump by using molecular dynamics simulations. Ions either sodium or chlorine narrow channel will generate electric current under fields, then drives through wider channel, similar to recent experimental setups. Considerable flux achieved within small field strengths that are accessible experimentation. Of particular...
Abstract We introduce a complete implementation of viscoelastic model for numerical simulations the phase separation kinetics in dynamic asymmetry systems such as polymer blends and solutions on graphics processing unit (GPU) by CUDA language discuss algorithms optimizations details. From studies solution, we show that GPU‐based can predict correctly accepted results provide about 190 times speedup over single central (CPU). Further accuracy analysis demonstrates both double precision...
AbstractIn this paper, we introduce a complete implementation for efficient and large-scale dissipative particle dynamics (DPD) simulation on Graphics Processing Unit (GPU). The is designed optimized according to the nature of DPD technique also takes fully advantage computational power GPUs. From studies benchmarks, show that GPU-based can predict results correctly provide nearly 60 times speedup over LAMMPS single Central (CPU) core. By using novel divide-and-conquer (D&C) algorithm reduce...
The surface properties of nanoparticles (NPs) are key factors for their design and use in biomedicine; however, our understanding the effect on translocation NPs through membranes is still rather poor. Herein, we have used molecular dynamics simulations to study a polymer-grafted NP fluidic channel. We change length, number, amount charge position grafted polymers. With increase polymer flux decreases as whole due size, where -NP fails at smallest because strong binding Na(+). Surprisingly,...
A series of polyurethanes (PU-GT) were prepared using polyglycolide-block-polytetrahydrofuran-block-polyglycolide (PGA-PTHF-PGA), polytetrahydrofuran homopolymer (PTHF), glycerol, and hexamethylene diisocyanate (HDI) by a one-pot synthesis method. The non-isothermal crystallization subsequent heating curves showed that the PTHF component in these could crystallize temperature range −11.5~2.6 °C during cooling process, melting temperatures crystallites 24.0~26.9 °C. WAXD results implied small...