scholarly journals The Effect and Associate Mechanism of Nano SiO2 Particles on the Diffusion Behavior of Water in Insulating Oil

Materials ◽  
2018 ◽  
Vol 11 (12) ◽  
pp. 2373 ◽  
Author(s):  
Wenxin Tian ◽  
Chao Tang ◽  
Qian Wang ◽  
Shiling Zhang ◽  
Yali Yang
Keyword(s):  
Free Volume ◽  
Breakdown Voltage ◽  
Volume Fraction ◽  
Mean Square Displacement ◽  
Nano Particles ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Nano Sio2 ◽  
Insulating Oil ◽  
Sio2 Particles

Moisture has a significant effect on the internal insulation performance of transformers, and is closely related to the breakdown voltage of transformer insulating oil. In the present work, we studied the effect of nano-SiO2 particles on the diffusion of water in insulating naphthenic mineral oil using molecular dynamics simulation. Six models were established, three of which contained nano-SiO2 particles together with water concentration of 1 wt.%, 2 wt.%, or 3 wt.%. For each model variations in free volume, mean square displacement, and interaction energy were assessed. The addition of nano SiO2 particles was found to reduce the free volume fraction of the model and as well as the free motion of water molecules in the oil. These particles also increased the interaction between the oil and water molecules, indicating that insulating oil containing nano-particles has a greater binding effect on water. The diffusion coefficient of water in oil containing nano-SiO2 particles was reduced, such that water molecules were less likely to diffuse. The results also show that these particles adsorb water molecules in the oil and to reduce diffusion. Consequently, the addition nano-scale SiO2 particles could potentially improve the breakdown voltage of the insulating oil.

scholarly journals Molecule Dynamics Simulation of the Effect of Oxidative Aging on Properties of Nitrile Rubber

Polymers ◽  
2022 ◽  
Vol 14 (2) ◽  
pp. 226
Author(s):  
Jinsong Yang ◽  
Weitao Lou
Keyword(s):  
Free Volume ◽  
Dynamic Properties ◽  
Compressive Strain ◽  
Mean Square Displacement ◽  
Nitrile Rubber ◽  
Dynamics Simulation ◽  
Hydroxyl Groups ◽  
Carbonyl Groups ◽  
Fractional Free Volume ◽  
Oxidative Aging

The effects of oxidative aging on the static and dynamic properties of nitrile rubber at the molecular scale were investigated by molecular dynamics simulation. The aged nitrile rubber models were constructed by introducing hydroxyl groups and carbonyl groups into rubber molecular chains to mimic oxidative aging. The static and dynamic properties of the unaged and aged nitrile rubber under different conditions were evaluated by mean square displacement, self-diffusion coefficients, hydrogen bond, fractional free volume, radial distribution function, cohesive energy density and solubility parameter. The results show that the elevated temperature intensified significantly the mobility of rubber molecular chains and fractional free volume, while the compressive strain displayed the opposite effect resulting in packing and rearrangement of rubber chains. The introduction of hydroxyl groups and carbonyl groups enhanced the polarity, intermolecular interactions, the volume and rigidity of molecular chains, implying weaker mobility of molecular chains as compared to unaged models. The compressive strain and oxidative aging both decreased the fractional free volume, which inhibited gaseous and liquid diffusion into the rubber materials, and slowed down the oxidative aging rate. This study provides insights to better understand the effect of molecular changes due to oxidative aging on the structural and dynamic properties of rubber materials at the molecular level.

scholarly journals Durability of Steel Fiber-Reinforced Concrete Containing SiO2 Nano-Particles

Materials ◽  
2019 ◽  
Vol 12 (13) ◽  
pp. 2184 ◽  
Author(s):  
Peng Zhang ◽  
Qingfu Li ◽  
Yuanzhao Chen ◽  
Yan Shi ◽  
Yi-Feng Ling
Keyword(s):  
Steel Fiber ◽  
Fiber Content ◽  
Steel Fibers ◽  
Nano Particles ◽  
Cracking Resistance ◽  
Water Permeation ◽  
Nano Sio2 ◽  
Carbonation Resistance ◽  
Sio2 Particles ◽  
Durability Of Concrete

An experimental study was conducted to investigate the effect ofnano-SiO2 and steel fiber content on the durability of concrete. Five different dosages of nano-SiO2 particles and five volume dosages of steel fiber were used. The durability of concretes includes permeability resistance, cracking resistance, carbonation resistance, and freezing-thawing resistance, and these were evaluated by the water permeation depth, number of cracks, total cracking area per unit area of the specimens, carbonation depth of the specimens, and the relative dynamic elastic modulus of the specimens after freezing-thawing cycles, respectively. The results indicate that the addition of nano-SiO2 particles significantly improves the durability of concrete when the content of nano-SiO2 is limited within a certain range. With the increase of nano-SiO2 content, the durability of concrete first increases and then decreases. An excessive number of nano-SiO2 particles could have an adverse effect on the durability of the concrete. The addition of the correct amount of steel fibers improves the carbonation resistance of concrete containing nano-particles, but excessive steel fiber reduces the carbonation resistance. Moreover, the addition of steel fibers reduces the permeability resistance of concrete containing nano-particles. The incorporation of steel fiber enhanced the freezing-thawing resistance and cracking resistance of concrete containing nano-particles. With increasing steel fiber content, the freezing-thawing resistance of the concrete containing nano-particles increases, and the cracking resistance of the concrete decreases gradually.

scholarly journals The Modification Mechanism of Nano-Liquids on Streamer Morphology and Breakdown Strength under Microsecond Pulse

2020 ◽  
Vol 10 (20) ◽  
pp. 7376
Author(s):  
Diangeng Li ◽  
Zicheng Zhang ◽  
Shifei Liu ◽  
Song Li
Keyword(s):  
Breakdown Voltage ◽  
Volume Fraction ◽  
Breakdown Strength ◽  
Transformer Oil ◽  
Nano Particles ◽  
Trapped Electrons ◽  
Scientific Consensus ◽  
Breakdown Process ◽  
Microsecond Pulse

In liquid mediums, whether the breakdown strength can be greatly improved after introducing the nano-particles has been widely investigated, however, there has been no scientific consensus on the modification mechanism of this anomalous phenomenon. In this paper, we first experimentally measured the streamer morphology and breakdown strength in pure transformer oil, TiO2 nano-liquids and Al2O3 nano-liquids under microsecond pulse. The results demonstrated that there are significant differences in streamer morphology between pure transformer oil and nano-liquids, as the streamers in pure transformer oil exhibit thick bush-like qualities, while in nano-liquids they exhibit tree-like qualities. Moreover, the breakdown voltage results show that the breakdown strength of transformer oil is improved after nano-modification, and the TiO2 nano-liquids and Al2O3 nano-liquids have nearly the same optimal volume fraction. The results of the analysis indicate that the modification mechanism of nano-particles is significantly linked to the trapped electrons process. Specifically, the addition of nano-particles can affect the electrons’ density and thus affect the breakdown process and streamer morphology.

scholarly journals Effect of different contents of nano-SiO2 particles on water diffusion behavior in insulating oil

AIP Advances ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 105022
Author(s):  
Qian Wang ◽  
Shiling Zhang ◽  
Wenxin Tian ◽  
Xiong Liu ◽  
Dongyuan Du ◽  
...  
Keyword(s):  
Water Diffusion ◽  
Diffusion Behavior ◽  
Nano Sio2 ◽  
Insulating Oil ◽  
Sio2 Particles

scholarly journals Combined effect of nano-SiO2 and nano-Fe2O3 on compressive strength, flexural strength, porosity and electrical resistivity in cement mortars

2018 ◽  
Vol 68 (329) ◽  
pp. 150 ◽  
Author(s):  
M. A. Sanjuán ◽  
C. Argiz ◽  
J. C. Gálvez ◽  
E. Reyes
Keyword(s):  
Compressive Strength ◽  
Electrical Resistivity ◽  
Flexural Strength ◽  
Amorphous Silica ◽  
Total Porosity ◽  
Pozzolanic Reaction ◽  
Nano Particles ◽  
Nano Sio2 ◽  
Cement Mortars ◽  
Sio2 Particles

The compressive strength, flexural strength, porosity and electrical resistivity properties of cement mortars with nano-Fe2O3 and nano-SiO2 are studied. Amorphous silica is the main component of pozzolanic materials due to its reaction with calcium hydroxide formed from calcium silicate (C3S and C2S) hydration. The pozzolanic reaction rate is not only proportional to the amount of amorphous silica but also to the surface area available for reaction. Subsequently, fine nano-Fe2O3 and nano-SiO2 particles in mortars are expected to improve mortar performance. The experimental results showed that the compressive strength of mortars with nano-Fe2O3 and nano-SiO2 particles were lower than those obtained with the reference mortar at seven and 28 days. It was shown that the nano-particles were not able to enhance mechanical strength on every occasion. The continuous microstructural progress monitored by mercury intrusion porosimetry (MIP) measurements, pore-size distribution (PSD), total porosity and critical pore diameter also confirmed such results.

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

2019 ◽  
Author(s):  
Prasanth Babu Ganta ◽  
Oliver Kühn ◽  
Ashour Ahmed
Keyword(s):  
Interaction Energy ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Hydroxyl Groups ◽  
Water Interface ◽  
Mineral Surfaces ◽  
Soil Mineral ◽  
Phosphorus Adsorption ◽  
Covalent Bonds ◽  
Binding Mechanisms

The phosphorus (P) immobilization and thus its availability for plants are mainly affected by the strong interaction of phosphates with soil components especially soil mineral surfaces. Related reactions have been studied extensively via sorption experiments especially by carrying out adsorption of ortho-phosphate onto Fe-oxide surfaces. But a molecular-level understanding for the P-binding mechanisms at the mineral-water interface is still lacking, especially for forest eco-systems. Therefore, the current contribution provides an investigation of the molecular binding mechanisms for two abundant phosphates in forest soils, inositol hexaphosphate (IHP) and glycerolphosphate (GP), at the diaspore mineral surface. Here a hybrid electrostatic embedding quantum mechanics/molecular mechanics (QM/MM) based molecular dynamics simulation has been applied to explore the diaspore-IHP/GP-water interactions. The results provide evidence for the formation of different P-diaspore binding motifs involving monodentate (M) and bidentate (B) for GP and two (2M) as well as three (3M) monodentate for IHP. The interaction energy results indicated the abundance of the GP B motif compared to the M one. The IHP 3M motif has a higher total interaction energy compared to its 2M motif, but exhibits a lower interaction energy per bond. Compared to GP, IHP exhibited stronger interaction with the surface as well as with water. Water was found to play an important role in controlling these diaspore-IHP/GP-water interactions. The interfacial water molecules form moderately strong H-bonds (HBs) with GP and IHP as well as with the diaspore surface. For all the diaspore-IHP/GP-water complexes, the interaction of water with diaspore exceeds that with the studied phosphates. Furthermore, some water molecules form covalent bonds with diaspore Al atoms while others dissociate at the surface to protons and hydroxyl groups leading to proton transfer processes. Finally, the current results confirm previous experimental conclusions indicating the importance of the number of phosphate groups, HBs, and proton transfers in controlling the P-binding at soil mineral surfaces.

scholarly journals The Impact of the Electric Field on Surface Condensation of Water Vapor: Insight from Molecular Dynamics Simulation

Nanomaterials ◽  
2019 ◽  
Vol 9 (1) ◽  
pp. 64 ◽  
Author(s):  
Qin Wang ◽  
Hui Xie ◽  
Zhiming Hu ◽  
Chao Liu
Keyword(s):  
Molecular Dynamics ◽  
Water Vapor ◽  
Electric Field ◽  
Intermolecular Forces ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Attraction Force ◽  
Condensation Rate ◽  
Shape Transformation ◽  
The Impact

In this study, molecular dynamics simulations were carried out to study the coupling effect of electric field strength and surface wettability on the condensation process of water vapor. Our results show that an electric field can rotate water molecules upward and restrict condensation. Formed clusters are stretched to become columns above the threshold strength of the field, causing the condensation rate to drop quickly. The enhancement of surface attraction force boosts the rearrangement of water molecules adjacent to the surface and exaggerates the threshold value for shape transformation. In addition, the contact area between clusters and the surface increases with increasing amounts of surface attraction force, which raises the condensation efficiency. Thus, the condensation rate of water vapor on a surface under an electric field is determined by competition between intermolecular forces from the electric field and the surface.

scholarly journals Effect of Terminal Groups on Thermomechanical and Dielectric Properties of Silica–Epoxy Composite Modified by Hyperbranched Polyester

Polymers ◽  
2021 ◽  
Vol 13 (15) ◽  
pp. 2451
Author(s):  
Jianwen Zhang ◽  
Dongwei Wang ◽  
Lujia Wang ◽  
Wanwan Zuo ◽  
Lijun Zhou ◽  
...  
Keyword(s):  
Dielectric Constant ◽  
Dielectric Properties ◽  
Binding Energy ◽  
Epoxy Resin ◽  
Volume Fraction ◽  
Epoxy Composite ◽  
Mean Square Displacement ◽  
Mean Square ◽  
Hyperbranched Polyester ◽  
Free Volume Fraction

To study the effect of hyperbranched polyester with different kinds of terminal groups on the thermomechanical and dielectric properties of silica–epoxy resin composite, a molecular dynamics simulation method was utilized. Pure epoxy resin and four groups of silica–epoxy resin composites were established, where the silica surface was hydrogenated, grafted with silane coupling agents, and grafted with hyperbranched polyester with terminal carboxyl and terminal hydroxyl, respectively. Then the thermal conductivity, glass transition temperature, elastic modulus, dielectric constant, free volume fraction, mean square displacement, hydrogen bonds, and binding energy of the five models were calculated. The results showed that the hyperbranched polyester significantly improved the thermomechanical and dielectric properties of the silica–epoxy composites compared with other surface treatments, and the terminal groups had an obvious effect on the enhancement effect. Among them, epoxy composite modified by the hyperbranched polyester with terminal carboxy exhibited the best thermomechanical properties and lowest dielectric constant. Our analysis of the microstructure found that the two systems grafted with hyperbranched polyester had a smaller free volume fraction (FFV) and mean square displacement (MSD), and the larger number of hydrogen bonds and greater binding energy, indicating that weaker strength of molecular segments motion and stronger interfacial bonding between silica and epoxy resin matrix were the reasons for the enhancement of the thermomechanical and dielectric properties.

scholarly journals Tentative Peptide‒Lipid Bilayer Models Elucidating Molecular Behaviors and Interactions Driving Passive Cellular Uptake of Collagen-Derived Small Peptides

Molecules ◽  
2021 ◽  
Vol 26 (3) ◽  
pp. 710
Author(s):  
Pathomwat Wongrattanakamon ◽  
Wipawadee Yooin ◽  
Busaban Sirithunyalug ◽  
Piyarat Nimmanpipug ◽  
Supat Jiranusornkul
Keyword(s):  
Lipid Bilayer ◽  
Lipid Bilayers ◽  
Mean Square Displacement ◽  
Dynamics Simulation ◽  
Coordinate Frame ◽  
Mean Square ◽  
Binding Modes ◽  
Small Peptides ◽  
Collagen Peptides ◽  
Electron Density Profiles

Collagen contains hydroxyproline (Hyp), which is a unique amino acid. Three collagen-derived small peptides (Gly-Pro-Hyp, Pro-Hyp, and Gly-Hyp) interacting across a lipid bilayer (POPC model membrane) for cellular uptakes of these collagen-derived small peptides were studied using accelerated molecular dynamics simulation. The ligands were investigated for their binding modes, hydrogen bonds in each coordinate frame, and mean square displacement (MSD) in the Z direction. The lipid bilayers were evaluated for mass and electron density profiles of the lipid molecules, surface area of the head groups, and root mean square deviation (RMSD). The simulation results show that hydrogen bonding between the small collagen peptides and plasma membrane plays a significant role in their internalization. The translocation of the small collagen peptides across the cell membranes was shown. Pro-Hyp laterally condensed the membrane, resulting in an increase in the bilayer thickness and rigidity. Perception regarding molecular behaviors of collagen-derived peptides within the cell membrane, including their interactions, provides the novel design of specific bioactive collagen peptides for their applications.

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