Electric double-layer capacitors(EDLCs) are advanced electrochemical devices for energy storage and have attracted strong interest due to their outstanding properties. Rational optimization of electrode–electrolyte i...Electric double-layer capacitors(EDLCs) are advanced electrochemical devices for energy storage and have attracted strong interest due to their outstanding properties. Rational optimization of electrode–electrolyte interactions is of vital importance to enhance device performance for practical applications. Molecular dynamics(MD) simulations could provide theoretical guidelines for the optimal design of electrodes and the improvement of capacitive performances, e.g., energy density and power density. Here we discuss recent MD simulation studies on energy storage performance of electrode materials containing porous to nanostructures. The energy storage properties are related to the electrode structures, including electrode geometry and electrode modifications. Altering electrode geometry, i.e., pore size and surface topography,can influence EDL capacitance. We critically examine different types of electrode modifications, such as altering the arrangement of carbon atoms, doping heteroatoms and defects, which can change the quantum capacitance. The enhancement of power density can be achieved by the intensified ion dynamics and shortened ion pathway.Rational control of the electrode morphology helps improve the ion dynamics by decreasing the ion diffusion pathway. Tuning the surface properties(e.g., the affinity between the electrode and the ions) can affect the ionpacking phenomena. Our critical analysis helps enhance the energy and power densities of EDLCs by modulating the corresponding electrode structures and surface properties.展开更多
The field of molecular electronics,also known as moletronics,deals with the assembly of molecular electronic components using molecules as the building blocks.It is an interdisciplinary field that includes physics,che...The field of molecular electronics,also known as moletronics,deals with the assembly of molecular electronic components using molecules as the building blocks.It is an interdisciplinary field that includes physics,chemistry,materials science,and engineering.Moletronics mainly deals with the reduction of size of silicon components.Novel research has been performed in developing electrical-equivalent molecular components.Moletronics has established its influence in electronic and photonic applications,such as conducting polymers,photochromics,organic superconductors,electrochromics,and many more.Since there is a need to reduce the size of the silicon chip,attaining such technology at the molecular level is essential.Although the experimental verification and modeling of molecular devices present a daunting task,vital breakthroughs have been achieved in this field.This article combines an overview of various molecular components,such as molecular transistors,diodes,capacitors,wires,and insulators,with a discussion of the potential applications of different molecules suitable for such components.We emphasize future developments and provide a brief review of different achievements that have been made regarding graphene-based molecular devices.展开更多
We map the requirements and design rules for dielectric materials that target large scale energy storage applications of electrostatic capacitors. The molecular unit (dielectrophore) must contain three main components...We map the requirements and design rules for dielectric materials that target large scale energy storage applications of electrostatic capacitors. The molecular unit (dielectrophore) must contain three main components: a polarizable subunit having large electric dipole, an isolating subunit which prevents current leakage, and a structural element that promotes self-assembly of molecules in solution and in mesophase and promotes crystallization in the process of film formation. This structural subunit is necessary for high molecular density and enhanced resistivity of film. The process engineering steps required for the supramolecular assembly and crystal film formation (cascade crystallization) are addressed.展开更多
Main design principles of the potent rylene-based class of dielectrophores are established in the present article. The proposed class of dielectrophores comprises polarizable aromatic core, conjugated with aromatic su...Main design principles of the potent rylene-based class of dielectrophores are established in the present article. The proposed class of dielectrophores comprises polarizable aromatic core, conjugated with aromatic subunits, and bears resistive groups on the periphery. The aromatic subunits might comprise donor and acceptor groups for the desired level of polarizability of the molecule. Appropriate positions for donor and acceptor groups are established by quantum chemistry modeling. The design principles are demonstrated on the molecular design of an efficient rylene-based dielectrophore.展开更多
基金supported by the National Natural Science Foundation of China (No. 51722604)Zhejiang Provincial Natural Science Foundation of China (No. LR17E060002)
文摘Electric double-layer capacitors(EDLCs) are advanced electrochemical devices for energy storage and have attracted strong interest due to their outstanding properties. Rational optimization of electrode–electrolyte interactions is of vital importance to enhance device performance for practical applications. Molecular dynamics(MD) simulations could provide theoretical guidelines for the optimal design of electrodes and the improvement of capacitive performances, e.g., energy density and power density. Here we discuss recent MD simulation studies on energy storage performance of electrode materials containing porous to nanostructures. The energy storage properties are related to the electrode structures, including electrode geometry and electrode modifications. Altering electrode geometry, i.e., pore size and surface topography,can influence EDL capacitance. We critically examine different types of electrode modifications, such as altering the arrangement of carbon atoms, doping heteroatoms and defects, which can change the quantum capacitance. The enhancement of power density can be achieved by the intensified ion dynamics and shortened ion pathway.Rational control of the electrode morphology helps improve the ion dynamics by decreasing the ion diffusion pathway. Tuning the surface properties(e.g., the affinity between the electrode and the ions) can affect the ionpacking phenomena. Our critical analysis helps enhance the energy and power densities of EDLCs by modulating the corresponding electrode structures and surface properties.
基金the Science Foundation Ireland(15/RP/B3208)the National Natural Science Foundation of China(51320105009 and 61635008).
文摘The field of molecular electronics,also known as moletronics,deals with the assembly of molecular electronic components using molecules as the building blocks.It is an interdisciplinary field that includes physics,chemistry,materials science,and engineering.Moletronics mainly deals with the reduction of size of silicon components.Novel research has been performed in developing electrical-equivalent molecular components.Moletronics has established its influence in electronic and photonic applications,such as conducting polymers,photochromics,organic superconductors,electrochromics,and many more.Since there is a need to reduce the size of the silicon chip,attaining such technology at the molecular level is essential.Although the experimental verification and modeling of molecular devices present a daunting task,vital breakthroughs have been achieved in this field.This article combines an overview of various molecular components,such as molecular transistors,diodes,capacitors,wires,and insulators,with a discussion of the potential applications of different molecules suitable for such components.We emphasize future developments and provide a brief review of different achievements that have been made regarding graphene-based molecular devices.
文摘We map the requirements and design rules for dielectric materials that target large scale energy storage applications of electrostatic capacitors. The molecular unit (dielectrophore) must contain three main components: a polarizable subunit having large electric dipole, an isolating subunit which prevents current leakage, and a structural element that promotes self-assembly of molecules in solution and in mesophase and promotes crystallization in the process of film formation. This structural subunit is necessary for high molecular density and enhanced resistivity of film. The process engineering steps required for the supramolecular assembly and crystal film formation (cascade crystallization) are addressed.
文摘Main design principles of the potent rylene-based class of dielectrophores are established in the present article. The proposed class of dielectrophores comprises polarizable aromatic core, conjugated with aromatic subunits, and bears resistive groups on the periphery. The aromatic subunits might comprise donor and acceptor groups for the desired level of polarizability of the molecule. Appropriate positions for donor and acceptor groups are established by quantum chemistry modeling. The design principles are demonstrated on the molecular design of an efficient rylene-based dielectrophore.
