Calculation of self-diffusion coefficients of the [BMIM][TFSA]/water system by molecular dynamics simulation

We performed a molecular dynamics simulation to calculate the self-diffusion coefficients of 1-Butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide and water in a water–ionic liquid mixture. We then compared the simulated self-diffusion coefficients of cation, anion and water molecules with experimental data and with simulated data from the literature. Although the simulation overestimated the self-diffusion coefficients of ions, the simulated results qualitatively reproduced the enhancement of the self-diffusion coefficients of water as the water molar fraction increased. We also calculated the radial distribution functions to investigate the solution structure, i.e. the clustering of water molecules. The clustering of water in ionic liquid was found to play an important role in the enhancement of the diffusion of water molecules in the ionic liquid. © 2017 Informa UK Limited, trading as Taylor & Francis GroupEmbargo Period 12 month

Direct calculation of mutual diffusion coefficients of binary system using non-equilibrium molecular dynamics simulation

Molecular dynamics (MD) simulation is widely used to calculate transport properties of fluids. In this study, non-equilibrium molecular dynamics (NEMD) simulation was applied to calculate mutual diffusion coefficients from the molecular flux at a given concentration gradient. First, the applicability of spherical molecular model was investigated by calculating self- and tracer diffusion coefficients of methane and n-decane mixture by a equilibrium MD simulation. The simulated self- and tracer diffusion coefficients of both components were in good agreement with literature data except in the case that methane molar fraction was nearly equal to zero. Further, the NEMD simulation was adopted to calculate mutual diffusion coefficients of binary system of methane and n-decane. This binary system exhibits anomalous concentration dependence of mutual diffusion coefficients in the vicinity of critical molar fraction according to the previously reported experimental data. The NEMD simulation well reproduced such concentration dependence of mutual diffusion coefficients. The simulation also gave a fairly good agreement with the calculated results by the Darken equation using tracer diffusion coefficients with a thermodynamic factor. © 2015 Elsevier B.V.Embargo Period 12 month

Centrifugal Filter for Aerosol Collection

Air filters collect particles by the mechanical collection mechanisms, namely, inertia, interception, gravitational settling, and Brownian diffusion. There exists the most penetrating particle size (MPPS) in submicron size range for which none of the collection mechanisms work effectively. In this study, we propose a new type of filter named as "centrifugal filter," which collects aerosol particles by centrifugal force together with the conventional mechanical collection mechanisms. The centrifugal filter proposed in the present work may be rotated by a motor or compressed air. Air passes through the filter in the axial direction of filter rotation. The filter rotates so does the air embedded in the filter, and therefore centrifugal force exerts on particles. In addition to the mechanical collection mechanisms, small migration of particles due to the centrifugal force enhanced the collection efficiency of submicron particles significantly without increasing the pressure drop. The performance tests of centrifugal filter were conducted by changing the fiber diameter, the air flow velocity and the rotation speed. We found that the collection efficiency of filter is enhanced significantly by rotating the filter without increasing the pressure drop and that the filter efficiency is well predicted by the conventional filtration theory accounting for the centrifugal force.Copyright 2015 American Association for Aerosol Research © 2015 Copyright © American Association for Aerosol Research

Characterization of surface dielectric barrier discharge influenced by intermediate frequency for ozone production

The aim of this study is to investigate the effect of the intermediate frequency (1–10 kHz) of the sinusoidal driving voltage on the characteristics of a developed surface dielectric barrier discharge (SDBD)-based reactor having spikes on its discharge electrode. Moreover, its influence on the production of ozone and nitrogen oxide byproducts is evaluated. The results show that SDBD is operated in the filamentary mode at all the frequencies. Nevertheless, the pulses of the discharge current at high frequencies are much denser and have higher amplitudes than those at low frequencies. The analysis of the power consumed in the reactor shows that a small portion of the input power is dissipated in the dielectric material of SDBD source, whereas the major part of the power is consumed in the plasma discharge. The results of the ozone production show that higher frequencies have a slightly adverse effect on the ozone production at relatively high energy density values, where the ozone concentration is slightly decreased when the frequency is increased at the same energy density. The temperature of the discharge channels and gas is not a crucial factor for the decomposition of ozone in this reactor, while the results of the measurements of nitrogen oxides characteristics indicate that the formation of NO and NO2 has a significant adverse effect on the production efficiency of ozone due to their oxidation to another nitrogen oxides and their catalytic effect

Simultaneous ion and neutral evaporation in aqueous nanodrops: Experiment, theory, and molecular dynamics simulations

We use a combination of tandem ion mobility spectrometry (IMS-IMS, with differential mobility analyzers), molecular dynamics (MD) simulations, and analytical models to examine both neutral solvent (H2O) and ion (solvated Na+) evaporation from aqueous sodium chloride nanodrops. For experiments, nanodrops were produced via electrospray ionization (ESI) of an aqueous sodium chloride solution. Two nanodrops were examined in MD simulations: a 2500 water molecule nanodrop with 68 Na+ and 60 Cl- ions (an initial net charge of z = +8), and (2) a 1000 water molecule nanodrop with 65 Na+ and 60 Cl- ions (an initial net charge of z = +5). Specifically, we used MD simulations to examine the validity of a model for the neutral evaporation rate incorporating both the Kelvin (surface curvature) and Thomson (electrostatic) influences, while both MD simulations and experimental measurements were compared to predictions of the ion evaporation rate equation of Labowsky et al. [Anal. Chim. Acta, 2000, 406, 105-118]. Within a single fit parameter, we find excellent agreement between simulated and modeled neutral evaporation rates for nanodrops with solute volume fractions below 0.30. Similarly, MD simulation inferred ion evaporation rates are in excellent agreement with predictions based on the Labowsky et al. equation. Measurements of the sizes and charge states of ESI generated NaCl clusters suggest that the charge states of these clusters are governed by ion evaporation, however, ion evaporation appears to have occurred with lower activation energies in experiments than was anticipated based on analytical calculations as well as MD simulations. Several possible reasons for this discrepancy are discussed. © the Owner Societies 2015.Embargo Period 12 month

Sieving of aerosol particles with metal screens

Metal screens with uniform micrometer-sized opening were employed to sieve aerosol particles by suppressing the adhesion of particles smaller than the openings. The collection efficiencies of monodispersed polystyrene latex (PSL) particles were experimentally determined using the metal screens with 1.2, 1.8, 2.5, and 4.2 μm openings at various filtration velocities. The particles smaller than the mesh opening adhered on the metal screen at a low filtration velocity, but the bounce-off of particles on the mesh surface suppressed the adhesion at a high velocity. As a result, we found that the adhesion of PSL particles larger than 0.3 μm mostly suppressed at a filtration velocity higher than 10 m s−1 and therefore we can sieve aerosol particles according to the opening size of metal screens. We also found that the particle number concentration could be determined by measuring the increase in pressure drop since the clogging of metal screen openings takes place by the individual particles. © 2016 American Association for Aerosol Research © 2016 American Association for Aerosol Research.Embargo Period 12 month

Focused deposition of nanoparticles on polymer film with an improved TSI-nanoparticle sampler (Model 3089)

A two-dimensional array of spots of deposited nanoparticles as small as 7 × 7 m was fabricated on a polymer film using a modified commercial nanometer aerosol sampler (NAS; TSI-model 3089) coupled with a surface-discharge microplasma aerosol charger (SMAC). The charged aerosol particles were electrostatically focused by a metal mesh (electrically grounded) on the polymer film (insulator) and electrode (3 kV). The effect of mesh geometry on the concentration ratio (focusing ratio × collection efficiency) was evaluated using monodisperse polystyrene latex particles with diameters of 48, 100, and 300 nm. The electrostatic focusing effect was also analyzed by a numerical simulation of the electrostatic field. The two-dimensional patterning of nanoparticles is an effective method in concentrating particles for the subsequent observation and chemical analysis of aerosol particles. In our experiments, the SMAC-NAS system achieved a net concentration ratio of more than 20 times for 48-and 100-nm particles, which would significantly shorten the aerosol-sampling time. The particle deposition patterns formed on a transparent polymer film may provide samples for analyzing the transmittance, luminescence, and other optical characteristics of deposited nanoparticles. © 2015 American Association for Aerosol Research.Embargo Period 12 month

Deposition of thick, rigid and size-controlled silica particle layer on aluminum sheet for water vapor adsorption

Toward the development of a new adsorbent heat exchanger of adsorption chillers, silica-coated aluminum sheets were prepared by the combination of sol-gel and electrophoretic deposition techniques. Silica sols were synthesized by the hydrolysis of tetraethoxysilane precursor in an ethanol solution, and then a silica layer was directly formed on an aluminum sheet by electrophoretic deposition of the silica sols. The silica-coated aluminum sheets were subjected to the aging treatment in an ammonia water bath with a DC electric field. This aging treatment was found to be very effective to form rigid silica layer on aluminum sheet. It was found that the obtained layer was composed of monodisperse and spherical submicron-sized silica particles. Sodium dodecyl sulfate (SDS) in the silica sol solution played an important role in controlling the deposited amount of silica particles as well as their sizes. The particle size increased from 0.10 to 0.83 µm with an increase in SDS concentration. For the silica-coated aluminum sheet prepared at a pH value of 10.6 and a SDS concentration of 0.05 mass%, the deposited amount reached a maximum value of 19.8 mg cm−2, which was much higher than those reported by Kishida et al. (1994). The prepared composites were evaluated for the characteristics of water vapor adsorption through volumetric experiments. The results of adsorption experiments showed that the composite with a higher silica content adsorbed a larger amount of water vapor in the relative pressure range below 0.3. © 2017 Elsevier LtdEmbargo Period 12 month

Photo-detrapping of solvated electrons in an ionic liquid

金沢大学理工研究域自然システム学系We studied the dynamics of photo-detrapped solvated electrons in the ionic liquid trimethyl-N-propylammonium bis(trifluoromethanesulfonyl)imide (TMPA-TFSI) using laser flash photolysis. The solvated electrons were produced by the electron photodetachment from iodide via a 248 nm KrF excimer laser. The solvated electron decayed by first-order kinetics with a lifetime of about 240 ns. The spectrum of the solvated electron in the ionic liquid TMPA-TFSI is very broad with a peak around 1100 nm. After the 248 nm pulse, a 532 nm pulse was used to subsequently detrap the solvated electrons. After the detrapping pulse, quasi-permanent bleaching was observed. The relative magnitude of the bleaching in the solvated electron absorbance was measured from 500 to 1000 nm. The amount of bleaching depends on the probe wavelength. The fraction of bleached absorbance was larger at 500 nm than that at 1000 nm, suggesting that there are at least two species that absorb 532 nm light. We discuss the present results from viewpoint of the heterogeneity of ionic liquids. © 2009 Elsevier Ltd