Leying Qing

• Doctor of Philosophy
• Beijing at Institute of Chemistry, Chinese Academy of Sciences

Polymer density functional theory (PDFT) is a computationally efficient and robust statistical mechanics theory for capturing the interfacial microstructure of grafted polymer brushes (PBs). Undoubtedly, the intramolecular and intermolecular interactions in PDFT (e.g., hard-core interactions and direct Coulomb interactions) are greatly affected by...

Polymer density functional theory (PDFT) is a computationally efficient and popular statistical mechanics theory of complex fluids for capturing the interfacial microstructure of grafted polymer brushes (PBs). Undoubtedly, the intramolecular and intermolecular interactions in PDFT (e.g., excluded volume interactions and electrostatic interactions)...

Supercapacitors as energy carriers have the advantages of high-power efficiency and long-term stability. An improvement of their energy density promises a solution to make up for the weakness of secondary batteries at a high rate of applications. Here we report an attempt to improve the energy density of supercapacitor by tuning ions arrangement at...

Many attempts have been made to improve the energy density of supercapacitors toward their large-scale applications in storing renewable energy. Herein, the surface wettability effect is unraveled with the combination of static and dynamic density functional theories through which the energy densities and power densities of electrochemical supercap...

Polymer electrode materials are critical components to achieve the excellent energy storage performance (ESP) of supercapacitors, while the underlying microscopic mechanism by which the polymer structure on the electrode surface affects the energy storage remains unclear. Herein, we explore the effects of a polyelectrolyte (PE) coating on the ESP o...

While understanding the mechanism of the solvation dynamics in polar liquid solvents is of fundamental importance, an efficient molecular theory that can capture the microscopic solvation structure and dynamics is still under development. Herein, we extend the dynamical density functional theory to describe the solvation dynamics in polar solvents...

Understanding ion desolvation effect in microporous electrodes is helpful towards high-efficient energy storage. Herein, we evaluate the contribution of ion desolvation to the electrochemical performance of microp-orous electrodes with a proposed multiscale approach. By combining the molecular density functional theory (DFT) with the simple DFT, we...

To describe the commonly existing coupling between adsorption dynamics and fluid flow, a nonequilibrium molecular model is developed, upon which we systematically investigate the dynamical adsorption of ionic components from confined flows onto the charged surfaces of nanoscale pores, and find that a competition relation exists between the adsorpti...

Reaction-diffusion (RD) coupling lies in the heart of chemical engineering. Due to the inherent density inhomogeneity of interfacial systems, the existing continuum approaches for quantifying the coupling between reaction and diffusion do not translate into interfacial systems, which highlights the urgent need for developing new methods to describe...

Using a dynamic density functional theory, we study the charging dynamics, the final equilibrium structure, and the energy storage in an electrical double layer capacitor with nanoscale cathode−anode separation in a slit geometry. We derive a simple expression for the surface charge density that naturally separates the effects of the charge polariz...

While solvation dynamics plays an important role in many processes, most available studies focus on the solvent response to the variations of charge distribution on dissolved solute, and the solvent response to the structural and geometrical variations of solute is rarely explored. Herein, by using dynamical density functional theory, we study the...

Navier-Stokes equations are widely applied to deal with non-equilibrium fluid dynamics such as the flow field on nanoscale. On the other category, dynamical density functional theory (DDFT) has recently been recognized as a robust tool to investigate the non-equilibrium processes such as molecular diffusion and adsorption dynamics. Both approaches...

Diffusion of ionic components in electrolytes not only eliminates the gradients of ionic concentrations but also alters the local dielectric environment, and the coupling effect between kinetic dielectric decrement and ion concentration gradient on the diffusion dynamics is not well understood. Herein, taking the charging process in electric double...

The surface wettability regulation plays a crucial role in antifouling and related applications. For regulating surface wettability one of the effective approaches is to modulate the surface charge distribution. Herein we report a theoretical study for unraveling the mechanistic relation between surface charge distribution and ionic substrate wetta...

Although ion dehydration in confined water is ubiquitous in many important processes concerning ion adsorption, transport and separation, and so forth, few theoretical models have been developed to unravel the mechanism of dehydration in confined space. Herein, a molecular model is proposed by weighing the molecular orientation of surrounding water...

The adsorption processes of ions into charged nano-space are associated with many practical applications. Whereas a large number of microporous materials have been prepared towards efficient adsorption of ions from solutions, theoretical models that allow for capturing the characteristics of ion dynamic adsorption into like-charged nanopores are st...