A5022296032- Material Dynamics and Properties
- Rheology and Fluid Dynamics Studies
- Protein Structure and Dynamics
- Lipid Membrane Structure and Behavior
- Nanopore and Nanochannel Transport Studies
- Protein Interaction Studies and Fluorescence Analysis
- Mercury impact and mitigation studies
- Adsorption, diffusion, and thermodynamic properties of materials
- Organic Chemistry Cycloaddition Reactions
- Molecular Communication and Nanonetworks
- Structural Response to Dynamic Loads
- Fluoride Effects and Removal
- Material Properties and Failure Mechanisms
- Surfactants and Colloidal Systems
- Chemical Reaction Mechanisms
- Thermal properties of materials
- Advanced Chemical Physics Studies
- Photochemistry and Electron Transfer Studies
- Fire dynamics and safety research
- Force Microscopy Techniques and Applications
- Dental Health and Care Utilization
- Protein purification and stability
- Proteins in Food Systems
- Material Properties and Applications
- Thermodynamic properties of mixtures
Sichuan University
2014-2020
Chengdu University
2017-2020
The anomalous diffusion dynamics of an active particle in polymer solutions is studied based on a Langevin Brownian simulation. Firstly, the mean-square displacement (MSD) investigated under various system parameters force Fa, probe size σa, volume fraction φ and chain length N. A very novel transition between superdiffusion subdiffusion observed with varying Fa φ, owing to activity crowding competition effect. two regimes are identified parameter space diagram. increment MSD examined...
The diffusion of nanoparticles (NPs) in polymer solutions is studied by a combination mesoscale simulation method, multiparticle collision dynamics (MPCD), and molecular (MD) simulations.
To probe the kinetic performance of microsolvated α‐nucleophile, G2(+) M calculations were carried out for gas‐phase S N 2 reactions monohydrated and dihydrated α‐oxy‐nucleophiles XO − (H O) n = 1,2 (X HO, CH 3 O, F, Cl, Br), α‐sulfur‐nucleophile, HSS , toward Cl. We compared reactivities hydrated α‐nucleophiles to those normal nucleophiles. Our show that α‐effect will become weaker than unhydrated ones if we apply a plot activation barrier as function anion basicity. Whereas enhanced...
A systematic Langevin simulation is performed to study the crowding-induced collapse effect on a probed chain in three typical systems: hard sphere (HS), flexible polymer and rod-like polymer. Dependence of compaction both crowder size concentration investigated explicitly. Particular attention paid examining significant discrepancy associated with structure. First, we find an opposite behavior HS systems, consistence previous experimental observations. Compaction decreases while it...
Understanding the diffusion of proteins in polymer solutions is ubiquitous importance for modeling processes vivo. Here, we present a theoretical framework to analyze decoupling translational and rotational globular semidilute solutions. The protein modeled as spherical particle with an effective hydrodynamic radius, enveloped by depletion layer. On basis scaling formula macroscopic viscosity well mean-field theory effect, specify space-dependent profile zone. Following scheme classical...
Fluoride contamination in drinking water is a prominent and widespread problem many parts of the world. Excessive ingestion fluoride through can lead to high risk fluorosis human body. Bone charcoal, with principal active component hydroxyapatite, frequently used adsorbent for removal. Many laboratory experiments suggest that aluminum-impregnated bone charcoal an effective defluoridation. However, mechanisms underlying this modification process are still not well understood, which turn...
A theoretical framework is developed to study protein-protein association in polymer solutions under diffusion-limited conditions. Starting from the basal rate, two fundamental aspects concerning macromolecular crowding are particularly taken into account. One effect of microviscosity on protein diffusion. The length-scale dependent relations translational and rotational diffusion coefficients incorporated. Another relevant crowding-induced effective interaction between pair proteins....
In the present work, we propose a new scaling form for rotational diffusion coefficient of molecular probes in semi-dilute polymer solutions, based on theoretical study. The mean-field theory depletion effect and semi-empirical equation macroscopic viscosity solutions are properly incorporated to specify space-dependent concentration profiles vicinity probe surface. Following scheme classical fluid mechanics, numerically evaluate shear torque exerted probes, which then allows us further...
We have proposed a fluctuation bottleneck (FB) model to investigate the non-exponential kinetics of DNA escape from nanometer-scale pores. The basic idea is that rate proportional fluctuating cross-sectional area channel, radius r which undergoes subdiffusion dynamics subjected fractional Gaussian noise with power-law memory kernel. Such FB facilitates us obtain analytical result averaged survival probability as function time, can be directly compared experimental results. Particularly, we...
We adopt a Langevin-dynamics based simulation to systematically study the conformational change of semi-flexible probed polymer in rod crowding environment. Two topologically different types, linear and ring polymers, are specifically considered. Our results unravel significance interplay polymer's semi-flexibility anisotropy. Firstly, both polymers show non-trivial dimensional including nonmonotonicity collapse-swelling crossover as their stiffness increases. Secondly, we modulate crowder...
In the present paper, we establish a theoretical formalism to study protein-protein association rate in framework of diffusion-limited theory. To account for crowding effect due presence polymer, particularly take into deviation rotational diffusion proteins from Stokes-Einstein-Debye relation. Based on fluid mechanics and depletion theory, new scaling relation retardation factor was proposed. Besides, crowding-induced interaction energy between has been also properly introduced We apply our...