An effective force field for molecular dynamics simulations of dimethyl sulfone

A rigid five-site united atom model for dimethyl sulfone (DMSO₂) compatible with the GROMOS force field is parametrized and tested. The parameters were optimized with respect to experimental quantities such as liquid density, heat of vaporization, shear viscosity and excess free energy. Good agreement with pure component properties is achieved except for the static dielectric permittivity which is calculated too low. Together with the SPC model for water the new DMSO₂ model was used to study aqueous mixtures at low concentrations and compared to aqueous mixtures of DMSO. It is concluded that interaction parameters for sulfoxide oxygen are not directly transferable to sulfonyl oxygen.     

Simulation of pedestrian counter flow through bottlenecks by using an agent-based model

Considerable research has been conducted on the topic of unidirectional evacuations from exits. However, few studies aim at simulating counter flow through a bottleneck with complex conflict. This paper proposes an agent-based model to investigate bidirectional flow evacuation. Pedestrian speed is determined by the speed of the leading agent and the surrounding agents. The moving direction of pedestrian originates from four forces, namely, gradient force, repulsive force, resistance force, and random force. These four forces dominate the main stream of the pedestrian moving trajectory, the interaction between pedestrians and their local environment, the resistance or disinclination to movement, and the random variations and chaotic nature of pedestrian dynamics. The novelty of this research is in the agent-based model that combines the agent and forces while providing insights for the simulation of the pedestrian dynamic on the cognitive level. The experiment results show that the behavior that arises from this model is consistent with the observations from Guangzhou Metro and that this model could help capture the essence of pedestrian behavior near egresses.     

Relationship between Dispersive Surface Tension and Density and Molecular Weight of Solvents and Polymers

The surface and interfacial properties of polymers are important for their applications. Generally, the surface property is quantitatively characterized by the surface tension or surface tension component parameters, which are obtained with the contact angle technique. However, the contact angle technique has an inherent problem, contact angle hysteresis phenomenon, which will result in many incredible surface tension data. In order to find a simple and easy method to estimate the rationality of a surface tension result, the relationship between dispersive surface tension component and density and molecular weight is researched in this work. It is found that for 30 organic solvents, there is a good relationship between the dispersive surface tension r^d and the parameter . In addition, for 12 polymers, when the molecular weight is replaced with the molecular weight of the repeat unit, there is still the same relationship as for small liquids. However, because it is difficult to judge the accuracy of the published dispersive data of the polymers, the found experiential relationship needs further confirmation, requiring more reliable published data.     

Influence of the blend compatibility on the morphology of thin polymer blend films

Thin films of incompatible polymer blends can form a variety of structures on preparation. For the polymer blend system consisting of two poly(styrene-co-para-bromo-styrene)s at different degrees of bromination, PBr_xS/PBr_yS, the compatibility can be tuned through a variation of the difference in the degree of bromination. Within this blend system, two series of samples with different compatibilities were investigated at various blend compositions. The surface morphology of the thin films was investigated by atomic force microscopy (AFM) measurements, while diffuse X-ray scattering provided additional depth sensitivity at a comparable lateral resolution. The results are indicative for phase separation lateral, as well as perpendicular, to the sample surface.     

Epoxy/Silica Nanohybrids or Nanocomposites: Atomic Force Microscopy and X-ray Photoelectron Spectroscopy Investigation of the Processing–Structure–Property Relationships

The structural and morphological features influencing the glass transition temperature of epoxy/silica nanohybrid and nanocomposite materials containing 25–30 phr of nanoscale silica phases are discussed in this letter to answer the questions related to the processing–structure–property relationships. X-ray photoelectron spectroscopy and atomic force microscopy are used to study the surface chemical structure and morphology of epoxy/silica nanohybrids and nanocomposites. Nanohybrids are synthesized via in situ sol-gel process, while the respective nanocomposites are prepared by mechanical blending of preformed silica nanoparticles into epoxy resin. Differential scanning calorimetry is used to determine glass transition temperature of different materials. The surface analytical characterizations reveal that in situ sol-gel process is more suitable for producing organic–inorganic hybrid materials with superior glass transition temperature owing to the achievement of stronger interfacial compatibility and greater crosslink density. A number of other factors affecting glass transition temperature are explored and discussed with reference to surface chemistry, microstructure, and morphology of epoxy/silica nanohybrids and nanocomposites, respectively.     

Vibrational Behaviour of the CrO3- 4 Anion in Different Crystalline Environments

The powder-infrared spectra of different crystalline compounds containing the tetrahedral Cro^3- ₄, anion have been recorded and analyzed with the aid of the site symmetry rules. In some cases Raman data are also reported. The effect of the different crystalline environments is discussed in detail and comparisons with isostructural phases are also made. A definitive assignment for the internal vibrations of the CrO^3- ₄, ion is proposed and a new set of force constants has been calculated fron a modified valence force field.     

Second harmonic magnetoacoustic responses of magnetic nanoparticles in magnetoacoustic tomography with magnetic induction

Due to the unique magnetic, mechanical and thermal properties, magnetic nanoparticles(MNPs) have comprehensive applications as the contrast and therapeutic agents in biomedical imaging and magnetic hyperthermia. The linear and nonlinear magnetoacoustic responses determined by the magnetic properties of MNPs have attracted more and more attention in biomedical engineering. By considering the relaxation time of MNPs, we derive the formulae of second harmonic magnetoacoustic responses(2H-MARs) for a cylindrical MNP solution model based on the mechanical oscillations of MNPs in magnetoacoustic tomography with magnetic induction(MAT-MI). It is proved that only the second harmonic magnetoacoustic oscillations can be generated by MNPs under an alternating magnetic excitation. The acoustic pressure of the 2H-MAR is proportional to the square of the magnetic field intensity and exhibits a linear increase with the concentration of MNPs. Numerical simulations of the 2H-MAR are confirmed by the experimental measurements for various magnetic field intensities and solution concentrations using a laser vibrometer. The favorable results demonstrate the feasibility of the harmonic measurements without the fundamental interference of the electromagnetic excitation, and suggest a new harmonic imaging strategy of MAT-MI for MNPs with enhanced spatial resolution and improved signal-to-noise ratio in biomedical applications.     

Toward efficient interactions of bubbles and coal particles induced by stable cavitation bubbles under 600 kHz ultrasonic standing waves

The interactions of bubbles and coal particles in 600 kHz ultrasonic standing waves (USW) field has been investigated. A high-speed camera was employed to record the phenomena occurred under the USW treatment. The formation and behaviors of cavitation bubbles were analyzed. Under the driving of these cavitation bubbles, whose size is from several microns to dozens of microns, coal particles were aggregated and then attracted by large bubbles due to the acoustic radiation forces. The results of USW-assisted flotation show a significant improvement in recoveries at 600 kHz, which indicates that the interactions of bubbles and particles in the USW field are more efficient than that in the conventional gravitational field. Furthermore, the sound pressure distribution of the USW was measured and predicted by a hydrophone. The analysis of gravity and buoyancy, primary and secondary Bjerknes forces shows that bubble-laden particles can be attracted by the rising bubbles under large acoustic forces. This study highlights the potential for USW technology to achieve efficient bubble-particle interactions in flotation.     

Manothermosonication (MTS) treatment by a continuous-flow system: Effects on the degradation kinetics and microstructural characteristics of citrus pectin

Modified pectin (MP) was reported to have increased bioactivities compared with the original one. However, traditional modification methods such as using an acidic solvent with heating are not only costly but causing severe pollution as well. In this study, manothermosonication (MTS) with a continuous-flow system was utilized to modify citrus pectin. The citrus pectin (5 g/L) treated by MTS (3.23 W/mL, 400 kPa, 45 °C) exhibited lower molecular weight (Mw, 248.17 kDa) and PDI (2.76). The pectin treated by MTS (400 KPa, 45 °C, 5 min) exhibited a narrower Mw distribution and lowered more Mw (48.8%) than the ultrasound(US)-treated (23.8%). Pectin degradation data fitted well to kinetic model of 1/Mw_t −1/Mw₀ = kt (45–65 °C). A lower activation energy of 13.33 kJ/mol was observed in the MTS treatment compared with the US-treated (16.38 kJ/mol). The MTS-treated pectin lowered the degree of methoxylation (DM), mol% of rhamnose and galacturonic acid (GalA) while increased mol% of galactose (Gal), xylose (Xyl), and arabinose (Ara). The ¹H and ¹³C nuclear magnetic resonance showed that MTS could not alter the primary structures of citrus pectin. However, an elevated (Gal + Ara)/Rha and reduced GalA/(Rha + Ara + Gal + Xyl) molar ratios after MTS suggested that MTS resulted in more significant degradation on the main chains and less on the side chains of pectin, in agreement with the result of atomic force microscope. Moreover, the MTS-treated pectin exhibited a higher 1,1-diphenyl-2picryl hydrazyl radical scavenging capacity compared with original pectin.     

Ultrasonic stimulation of the brain to enhance the release of dopamine – A potential novel treatment for Parkinson’s disease

Parkinson’s disease (PD) is characterized by the decrease of dopamine (DA) production and release in the substantia nigra and striatum regions of the brain. Transcranial ultrasound has been exploited recently for neuromodulation of the brain in a number of fields. We have stimulated DA release in PC12 cells using low-intensity continuous ultrasound (0.1 W/cm² − 0.3 W/cm², 1 MHz), 12 h after exposure at 0.2 W/cm², 40 s, the amount of DA content eventually increased 78.5% (p = 0.004). After 10-day ultrasonic treatment (0.3 W/cm², 5 min/d), the DA content in the striatum of PD mice model restored to 81.07% of the control (vs 43.42% in the untreated PD mice model). In addition to this the locomotion activity was restored to the normal level after treatment. We suggest that the low intensity ultrasound-induced DA release can be attributed to a combination of neuron regeneration and improved membrane permeability produced by the mechanical force of ultrasound. Our study indicates that the application of transcranial ultrasound applied below FDA limits, could provide a candidate for relatively safe and noninvasive PD therapy through an amplification of DA levels and the stimulation of dopaminergic neuron regeneration without contrast agents.