Simulating ion clustering in potassium thiocyanate aqueous solutions with various ion-water models

Using a molecular dynamics simulation technique,we compared several commonly used ion-water models to describe the microscopic structures and dynamics in KSCN aqueous solutions.Results are compared with observations of femtosecond infrared vibrational-energy transfer and anisotropy measurements.The Jorgensen/TIP4P model is found to provide the best reproduction of clustering properties such as percentage of clustered ions,cluster-size distribution,concentration dependence of the water,and ion-rotation time constants.

First-principles study of Ga_7As_7 ionic cluster and influence of multi-charge on its structure

This paper investigates the structures and stabilities of neutral GaTAs7 cluster and its ions in detail by using first-principles density functional theory. Many low energy structures of GaTAs7 cluster are found. It confirms that the ground state structure of neutral GaTAs7 cluster is a pentagonal prism with four face atoms like a basket structure, as reported by previous works. The ground state structures of positive Ga7As7 cluster ions are different from that of the neutral cluster. These investigations suggest that Ga atoms occupy the capping positions more easily than As atoms. Mulliken population analyses also show that Ga atoms can lose or obtain charge more easily than As atoms. It finds that the neutral GaTAs7 cluster can become more stable by gaining one or two additional electrons but further more electrons would cause the decrease of binding energy. The ionisation energy increases with the increase of the number of the removed electrons. These calculated results indicate that the net magnetic moment of the neutral GaTAs7 cluster is zero because all electrons axe paired together in their respective moleculax orbits. But for the ionic GaTAs7 cluster with odd number of electrons, the net magnetic moment is 1.0 μB due to an unpaired electron.

Modification to solution-diffusion model for performance prediction of nanofiltration of long-alkyl-chain ionic liquids aqueous solutions based on ion cluster

Mathematical modeling for nanofiltration of ionic liquids(ILs) solutions could assist to understand transfer mechanism and predict experimental values. In this work, modeling by solution-diffusion model for nanofiltration of long-alkyl-chain ILs aqueous solutions was proposed. Molecular simulations were performed to validate the existence of ion cluster in long-alkyl-chain ILs aqueous solution. Based on the results of simulations, parameters used in the solution-diffusion model were modified, such as concentration of ILs and diameter of ion cluster.The modeling process was developed for three long-alkyl-chain ILs aqueous solutions with different concentrations(1-alkyl-3-methylimidazolium chloride: [C6 mim]Cl, [C8 mim]Cl, [C10 mim]Cl). The calculated values obtained from modified solution-diffusion model could well match the experimental values.

Quantum Chemistry Study on Structures of Cluster Ions Nb_(n)S_(m)^(±)Generated by Laser Mass Spectra

ccording to the chemical bond theory we designed geometric structures ofcluster ions Nb_nS generated by laser ablation and calculated their electronic struc-tures using DV-X_a method of quantum chemistry. The results show that with theincrease of the cluster size the structures of the cluster ions change from a single-chain to a double-chain, then to a planar-net, and linking up to a net at Nb_3. Thenegative cluster ions tend to form a divergent configuration due to the extra chargeson it.

Influence of Basicity on the Formation of Cluster Ions/Adduct Ions for Organic Ammonium Halides by Positive Secondary Ion Mass Spectrometry

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A Strong,Tough,and Self-Healing Strengthening Thioctic Acid-based Elastomer for Highly Reliable Flexible Strain Sensor

Elastomers with high strength and toughness,excellent self-healing properties,and biocompatibility have broad application prospects in wearable electronics and other fields,but preparing it remains a challenge.In this work,we propose a highly adaptable strategy by introducing the small molecule crosslinking agent of triethanolamine(TEA)to the poly(thioctic acid)(PTA)chains and preparing the PAx Ey elastomers using a simple synthesis step.This strategy stabilizes the PTA chains by constructing multiple non-covalent cross-linked dynamic networks,endowing materials with excellent strength and toughness(tensile strength of 288 kPa,toughness of 278.2 kJ/m3),admirable self-healing properties(self-healing efficiency of 121.6%within 7 h at 70℃),and good biocompatibility.The PAx Ey elastomers can also be combined with MWNTs to become flexible strain sensors,which can be used to monitor human joint movements with high sensitivity,repeatable responses,and stability.

Intrinsic emission and tunable phosphorescence of perfluorosulfonate ionomers with evolved ionic clusters

Intrinsic emission from unorthodox luminogens without traditional conjugated building blocks is drawing increasing attention.However,the emission mechanism is still controversial.Herein,we demonstrate the intriguing emission from perfluorosulfonate ionomers(PFSIs),which can be explained by the clustering triggered emission(CTE)mechanism.Despite being free of any conventional chromophores,PFSIs exhibit bright emission and multi-color phosphorescence(77 K)in concentrated solutions,powders and membranes with obvious aggregation-induced emission(AIE)characteristics.Clustered sulfonic acids are responsible for the light emission,and their connection and evolution are deeply explored via X-ray diffraction(XRD)and small angel X-ray scattering(SAXS),in which the electron overlap determined by the clustered status results in the extended conjugation and simultaneously rigidified conformations.These results demonstrate that it is feasible to use fluorescence analysis to explore the ionic cluster structure and evolution of PFSI,and it can be applied in the pure organic luminescent field as well.

Temporal evolution of charged and neutral nanoparticle concentrations during atmospheric new particle formation events and its implications for ion-induced nucleation

Time series of nanoparticle number concentration during new particle formation （NPF） events in the urban environment of Brisbane, Australia, showed that the formation of charged particles often occurred before that of neutral particles. We monitored 241 days during the calendar year 2012 over which NPF events were observed on 108 days. We studied the times at which the charged and neutral particle concentrations in the size range 1.8-3.2 nm reached their peak values and found that they were clearly different in 50 events with the peak neutral particle concentration lagging behind the charged particle concentration during 42 of these events with a mean time lag of 245-12 rain. While the charged particles were more likely to form before the neutral particles, once lbrmed, the growth rate of the particles did not depend on their charge. While ion-induced nucleation is not the dominant mechanism of NPF in the atmosphere, our observations suggest that the presence of ions in the atmosphere plays a role that cannot be ignored.

Design and experimental testing of a gas cluster ion accelerator

A gas cluster ion beam（GCIB） system with cluster energy up to 12 keV has been designed. To facilitate pumping of the nozzle chamber and increased pressure of the gas source up to 10 atm, pulse mode was used for the gas feeding. Argon was employed as the working gas. To separate monomers from clusters, both electromagnet and retarding electrode were utilized. A maximal pulsed cluster current of 90 nA has been achieved. The shape of pulsed ion beam currents has been analyzed in detail at different applied magnetic and retarding electric fields.

LC-MS analysis of the formed peptides from N-(O,O-diiso-propyl)phosphoryl aspartic acid

LC-ESI-MS method was used to analyze the formed di and tri-peptide in the reaction system of N-(O, O-diisopropyl) phosphoryl aspartic acid and adenosine. Cluster ions of the peptides were given in the ESI-MS. The structures of these small peptides were confirmed by LC-MS-MS analysis. Compared with the traditional HPLC-UV detection, this method showed good sensitivity and selectivity for peptide in the presence of compounds with strong UV absorption, such as nucleoside and nucleotide.