The Effects of Benzene on the Structure and Properties of Triethylamine Hydrochloride/Chloroaluminate

The effects of benzene (C6H6) on the radial distribution function, coordination number, spatial distribution function, physical and chemical properties such as density, viscosity, conductivity and transport properties of triethylamine hydrochloride /chloroaluminate ([Et3NH] Cl/AlCl3) ionic liquid were studied by first principle and molecular dynamics simulation. The stable geometry and electronic properties of benzene and ionic liquids, as well as their optimized adsorption on Cu (111) surface were obtained. The density, viscosity and conductivity obtained agreed well with the experimental values. It is found that the adsorption of cations, anions and benzene on Cu (111) surface is physical adsorption, and the adsorption capacity is [Et3NH] > C6H6 > Al2Cl7−. With the increase of benzene concentration, the density of the system decreases gradually, the interaction between cations and anions gradually weakens, resulting in the decrease of viscosity, the enhancement of diffusion and the increase of conductivity. Since the diffusion and adsorption capacity of benzene are greater than that of electroactive ion of Al2Cl7−, benzene would be easier to adsorb on the protruding part of the electrode surface, so as to reduce the effective surface area of the cathode, slow down the reduction speed of Al2Cl7− on the cathode surface and increase the over-potential, so the grain refined deposition layers can be obtained in electrodeposition.

van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

Electrostatic and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other species, while the role of vdW potential is less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its practical implementation, and demonstrate its important value by visual analysis and comparing it with spatial distribution function obtained via molecular dynamics simulation. We hope this work can arouse researchers' attention to van der Waals potential and promote its application in practical studies of weak interaction. Calculation, visualization and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn (http://sobereva.com/multiwfn).

van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

Electrostatic and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other species, while the role of vdW potential is less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its practical implementation, and demonstrate its important value by visual analysis and comparing it with spatial distribution function obtained via molecular dynamics simulation. We hope this work can arouse researchers' attention to van der Waals potential and promote its application in practical studies of weak interaction. Calculation, visualization and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn (http://sobereva.com/multiwfn).

Van Der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

Electrostatic and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other species, while the role of vdW potential is less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its practical implementation, and demonstrate its important value by visual analysis and comparing it with spatial distribution function obtained via molecular dynamics simulation. We hope this work can arouse researchers' attention to van der Waals potential and promote its application in practical studies of weak interaction. Calculation, visualization and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn (http://sobereva.com/multiwfn).

Analysis of Source Influence on Guided Wave Excitation in Cylindrical Structures Using Spatial Fourier Transform Method

Guided wave transducers, such as electromagnetic acoustic transducers and piezoelectric transducers, generate multimode waves at a given excitation frequency in a cylindrical structure, making it difficult to detect flaws in such structures. To accurately identify the flaws, the transducers must be well designed to suppress the nonaxisymmetric modes. Instead of using the normal mode expansion (NME) method, a spatial Fourier transform (SFT) method is proposed to analyze source influence on the guided wave excitation in a cylindrical structure. A two-dimensional SFT is performed on the spatial distribution function of the surface loading applied to the cylindrical structure. The spatial distribution function is represented in a cylindrical coordinate system. The circumferential-direction SFT is carried out from the angular coordinate to the circumferential orders of the guided wave modes. The axial-direction SFT is carried out from the axial coordinate to the wavenumbers of the guided wave modes. The results of the two-dimensional SFT represent guided wave excitation capabilities for different circumferential orders and wavenumbers. The specific surface loading conditions on the outer surface of a pipe are analyzed to predict source influence on the guided wave excitation. The results are consistent with those obtained using the NME method. Experiments corresponding to the specific surface loading conditions are carried out on a stainless steel pipe. The results confirm the effectiveness of the SFT method.

Application of the Spatial Distribution Function to Colloidal Ordering

2D colloidal assembly is a vital process in the fabrication of nanostructured devices and remains of widespread interest in fundamental research. Characterising the ordering is crucial to develop an understanding of the driving forces behind the assembly and to optimise processing conditions. Image analysis offers a direct evaluation pathway, typically via the radial distribution function or the 2D-fast Fourier transform. Both methods have inherent limitations; the former provides no angular dependence while the latter is challenged when confronted with imperfection on the mean size, spacing and coverage of the building blocks. Here, we introduce the 2D spatial distribution function (SDF) as an alternative pathway to evaluate colloidal ordering. We benchmark the method in case studies of prominent examples and provide a tool-kit for implementation, either as imageJ plugin or standalone software. Application and interpretation is straightforward and particularly powerful to analyse and compare colloidal assemblies with limited order.

Application of the Spatial Distribution Function to Colloidal Ordering

2D colloidal assembly is a vital process in the fabrication of nanostructured devices and remains of widespread interest in fundamental research. Characterising the ordering is crucial to develop an understanding of the driving forces behind the assembly and to optimise processing conditions. Image analysis offers a direct evaluation pathway, typically via the radial distribution function or the 2D-fast Fourier transform. Both methods have inherent limitations; the former provides no angular dependence while the latter is challenged when confronted with imperfection on the mean size, spacing and coverage of the building blocks. Here, we introduce the 2D spatial distribution function (SDF) as an alternative pathway to evaluate colloidal ordering. We benchmark the method in case studies of prominent examples and provide a tool-kit for implementation, either as imageJ plugin or standalone software. Application and interpretation is straightforward and particularly powerful to analyse and compare colloidal assemblies with limited order.