Physics Behind the Oscillation of Pressure Tensor Autocorrelation Function for Nanocolloidal Dispersions

2008 ◽  
Vol 8 (8) ◽  
pp. 3990-3994 ◽  
Author(s):  
Tao Wang ◽  
Xinwei Wang ◽  
Zhongyang Luo ◽  
Kefa Cen
Keyword(s):  
Particle Size ◽  
Autocorrelation Function ◽  
Stress Wave ◽  
Critical Role ◽  
Careful Analysis ◽  
Liquid Interface ◽  
Solid Particles ◽  
Pressure Tensor ◽  
The Stability ◽  
Dynamics Simulations

In this work, extensive equilibrium molecular dynamics simulations are conducted to explore the physics behind the oscillation of pressure tensor autocorrelation function (PTACF) for nanocolloidal dispersions, which leads to strong instability in viscosity calculation. By reducing the particle size and density, we find the intensity of the oscillation decreases while the frequency of the oscillation becomes higher. Careful analysis of the relationship between the oscillation and nanoparticle characteristics reveals that the stress wave scattering/reflection at the particle-liquid interface plays a critical role in PTACF oscillation while the Brownian motion/vibration of solid particles has little effect. Our modeling proves that it is practical to eliminate the PTACF oscillation through suppressing the acoustic mismatch at the solid-liquid interface by designing special nanoparticle materials. It is also found when the particle size is comparable with the wavelength of the stress wave, diffraction of stress wave happens at the interface. Such effect substantially reduces the PTACF oscillation and improves the stability of viscosity calculation.

Effect of Stress Wave Scattering at the Liquid-Particle Interface on Viscosity Calculation of Nanocolloidal Dispersions

2008 ◽  
Author(s):  
Tao Wang ◽  
Xinwei Wang ◽  
Haiping Hong ◽  
Zhongyang Luo ◽  
Kefa Cen
Keyword(s):  
Particle Size ◽  
Autocorrelation Function ◽  
Stress Wave ◽  
Wave Scattering ◽  
Volume Fraction ◽  
Solid Particles ◽  
Spherical Particles ◽  
Computational Domain ◽  
Liquid Particle ◽  
Pressure Tensor

In this work, extensive equilibrium molecular dynamics simulations are conducted to study the shear viscosity of nanocolloidal dispersion. Strong oscillation of the pressure tensor autocorrelation function is observed. The computational domain contains solvent of liquid argon at 143.4 K and spherical particles with volume fraction of 3%. By studying the effect of the particle size, particle density, and acoustic impedance, it is found for the first time that the stress wave scattering/reflecting at the liquid-particle interface due to acoustic mismatch plays a critical important role in the oscillation of pressure tensor autocorrelation function. The Brownian motion/vibration of solid particles is considered to have little effect on the oscillation of pressure tensor autocorrelation function curve except the frequency. And when the particle size is comparable with the wavelength of stress wave, the diffraction of stress wave happens at the interface that will also weaken the oscillation of pressure tensor autocorrelation function.

Investigation of the different particle size dust releases from rigid filter candles during pulse-jet cleaning

2021 ◽  
pp. 095440622110179
Author(s):  
Xin Luan ◽  
Zhongli Ji ◽  
Longfei Liu ◽  
Ruifeng Wang
Keyword(s):  
Particle Size ◽  
Critical Role ◽  
Operating Conditions ◽  
Solid Particles ◽  
Dust Particles ◽  
Cleaning Efficiency ◽  
Term Operation ◽  
Cleaning Performance ◽  
Experimental Apparatus ◽  
Pulse Jet

Rigid filters made of ceramic or metal are widely used to remove solid particles from hot gases at temperature above 260 °C in the petrochemical and coal industries. Pulse-jet cleaning of fine dust from rigid filter candles plays a critical role in the long-term operation of these filters. In this study, an experimental apparatus was fabricated to investigate the behavior of a 2050 mm filter candle, which included monitoring the variation of pressure dynamic characteristics over time and observing the release of dust layers that allowed an analysis of the cleaning performance of ISO 12103-1 test dusts with different particle size distributions. These results showed the release behavior of these dusts could be divided into five stages: radial expansion, axial crack, flaky release, irregular disruption and secondary deposition. The cleaning performance of smaller sized dust particles was less efficient as compared with larger sized dust particles under the same operating conditions primarily because large, flaky-shaped dust aggregates formed during the first three stages were easily broken into smaller, dispersed fragments during irregular disruption that forced more particles back to the filter surface during secondary deposition. Also, a “low-pressure and long-pulse width” cleaning method improved the cleaning efficiency of the A1 ultrafine test dust from 81.4% to 95.9%.

Directional manipulation of diffusio-osmosis flow by design of solute-wall and solvent-wall interactions

2021 ◽  
Author(s):  
Xin Wang ◽  
Dengwei Jing
Keyword(s):  
Critical Role ◽  
Liquid Interface ◽  
High Concentration ◽  
Interfacial Layers ◽  
Fluidic Devices ◽  
Wall Interaction ◽  
Dynamics Simulations ◽  
External Forces ◽  
Solid Liquid Interface ◽  
Solid Liquid

Abstract Understanding of the diffusio-osmosis, the flow induced by a solute gradient acting in narrow interfacial layers at nanoscale solid-liquid interface, is of great value in view of the increasing importance of micro- and nano-fluidic devices and self-propelling particle. Here, using molecular dynamics simulations, we develop a numerical method for direct simulation of diffusio-osmosis flows mimicking the realistic experiment without any assumed external forces. It allows us to obtain reliable flow details which is however hard to get in experiments. We found that the solvent-wall interaction, previously overlooked in classical paradigm, plays a critical role in diffusio-osmosis process. In particular, diffusio-osmosis is controlled by the interaction difference between solute-wall and solvent-wall. When solute-than solvent-wall, a surface excess (depletion) of solute particles on solid-liquid interface is formed which induces diffusio-osmosis flow towards low (high) concentration. We modified the classical Derjaguin expression to include the effect of nanoscale hydrodynamics boundary conditions for the accurate prediction of diffusio-osmosis characteristics. Overall, our results provide the clear guidance for controlling fluids flow and manipulating motion of colloids under tunable solute concentrations.

scholarly journals On the three-phase mass transfer with solid particles adhered to the gas-liquid interface

2003 ◽  
Vol 1 (2) ◽  
pp. 160-177
Author(s):  
Endre Nagy
Keyword(s):  
Mass Transfer ◽  
Particle Size ◽  
Transfer Coefficient ◽  
Mass Transfer Coefficient ◽  
Mass Transfer Rate ◽  
Liquid Interface ◽  
Solid Particles ◽  
Transfer Model ◽  
Transfer Rates ◽  
Layer Packing

AbstractA heterogeneous, multi-layer mass transfer model is proposed for prediction of the effect of multi-layer packing of catalyst particles adhered to the gas-liquid interface. The behavior of the mass transfer rate with respect to the multi-layer packing, to the particle size and mass transfer coefficient without particles is discussed. It is shown that enhancement can be considerably increased by multi-layer packing compared to that of mono-layer packing, depending on the values of particle size and mass transfer coefficient. The predicted mass transfer rates using the proposed model was verified with experimental data taken from the literature. The model presented should be superior to that of published in the literature.

scholarly journals Nanoscale view of assisted ion transport across the liquid–liquid interface

2018 ◽  
Vol 116 (37) ◽  
pp. 18227-18232 ◽  
Author(s):  
Zhu Liang ◽  
Wei Bu ◽  
Karl J. Schweighofer ◽  
David J. Walwark ◽  
Jeffrey S. Harvey ◽  
...  
Keyword(s):  
Solvent Extraction ◽  
Ion Transport ◽  
Extraction Process ◽  
Liquid Interface ◽  
Rare Earth Ions ◽  
Interfacial Structure ◽  
Thermal Switch ◽  
The Stability ◽  
The Moment ◽  
Dynamics Simulations

During solvent extraction, amphiphilic extractants assist the transport of metal ions across the liquid–liquid interface between an aqueous ionic solution and an organic solvent. Investigations of the role of the interface in ion transport challenge our ability to probe fast molecular processes at liquid–liquid interfaces on nanometer-length scales. Recent development of a thermal switch for solvent extraction has addressed this challenge, which has led to the characterization by X-ray surface scattering of interfacial intermediate states in the extraction process. Here, we review and extend these earlier results. We find that trivalent rare earth ions, Y(III) and Er(III), combine with bis(hexadecyl) phosphoric acid (DHDP) extractants to form inverted bilayer structures at the interface; these appear to be condensed phases of small ion–extractant complexes. The stability of this unconventional interfacial structure is verified by molecular dynamics simulations. The ion–extractant complexes at the interface are an intermediate state in the extraction process, characterizing the moment at which ions have been transported across the aqueous–organic interface, but have not yet been dispersed in the organic phase. In contrast, divalent Sr(II) forms an ion–extractant complex with DHDP that leaves it exposed to the water phase; this result implies that a second process that transports Sr(II) across the interface has yet to be observed. Calculations demonstrate that the budding of reverse micelles formed from interfacial Sr(II) ion–extractant complexes could transport Sr(II) across the interface. Our results suggest a connection between the observed interfacial structures and the extraction mechanism, which ultimately affects the extraction selectivity and kinetics.

The Role of Hydrophobicity in the Stability and pH-Switchability of (RXDX)4 and Coumarin-RXDX Conjugate β-Sheets

2020 ◽  
Author(s):  
Ryan Weber ◽  
Martin McCullagh
Keyword(s):  
Biological Imaging ◽  
Ph Sensing ◽  
Hydrophobic Residue ◽  
Ideal Candidate ◽  
Self Assembling ◽  
Sensing Applications ◽  
Β Sheets ◽  
The Stability ◽  
Dynamics Simulations

<p>pH-switchable, self-assembling materials are of interest in biological imaging and sensing applications. Here we propose that combining the pH-switchability of RXDX (X=Ala, Val, Leu, Ile, Phe) peptides and the optical properties of coumarin creates an ideal candidate for these materials. This suggestion is tested with a thorough set of all-atom molecular dynamics simulations. We first investigate the dependence of pH-switchabiliy on the identity of the hydrophobic residue, X, in the bare (RXDX)<sub>4</sub> systems. Increasing the hydrophobicity stabilizes the fiber which, in turn, reduces the pH-switchabilty of the system. This behavior is found to be somewhat transferable to systems in which a single hydrophobic residue is replaced with a coumarin containing amino acid. In this case, conjugates with X=Ala are found to be unstable and both pHs while conjugates with X=Val, Leu, Ile and Phe are found to form stable β-sheets at least at neutral pH. The (RFDF)<sub>4</sub>-coumarin conjugate is found to have the largest relative entropy value of 0.884 +/- 0.001 between neutral and acidic coumarin ordering distributions. Thus, we posit that coumarin-(RFDF)<sub>4</sub> containing peptide sequences are ideal candidates for pH-sensing bioelectronic materials.</p>

Clustering and Sampling of the c-Met Conformational Space: A Computational Drug Discovery Study

2020 ◽  
Vol 22 (9) ◽  
pp. 635-648 ◽  
Author(s):  
Korosh Mashayekh ◽  
Shahrzad Sharifi ◽  
Tahereh Damghani ◽  
Maryam Elyasi ◽  
Mohammad S. Avestan ◽  
...  
Keyword(s):  
Critical Role ◽  
Scientific Work ◽  
Binding Mode ◽  
Docking Studies ◽  
Conformational Space ◽  
Hydrogen Bond Interactions ◽  
Docking Program ◽  
Dynamics Simulations ◽  
Computational Drug Discovery ◽  
Dynamic Ensembles

Background: c-Met kinase plays a critical role in a myriad of human cancers, and a massive scientific work was devoted to design more potent inhibitors. Objective: In this study, 16 molecular dynamics simulations of different complexes of potent c-Met inhibitors with U-shaped binding mode were carried out regarding the dynamic ensembles to design novel potent inhibitors. Methods: A cluster analysis was performed, and the most representative frame of each complex was subjected to the structure-based pharmacophore screening. The GOLD docking program investigated the interaction energy and pattern of output hits from the virtual screening. The most promising hits with the highest scoring values that showed critical interactions with c-Met were presented for ADME/Tox analysis. Results: The screening yielded 45,324 hits that all of them were subjected to the docking studies and 10 of them with the highest-scoring values having diverse structures were presented for ADME/Tox analyses. Conclusion: The results indicated that all the hits shared critical Pi-Pi stacked and hydrogen bond interactions with Tyr1230 and Met1160 respectively.

scholarly journals Quantum-mechanical hydration plays critical role in the stability of firefly oxyluciferin isomers: State-of-the-art calculations of the excited states

2020 ◽  
Vol 153 (20) ◽  
pp. 201103
Author(s):  
Yoshifumi Noguchi ◽  
Miyabi Hiyama ◽  
Motoyuki Shiga ◽  
Hidefumi Akiyama ◽  
Osamu Sugino
Keyword(s):  
Excited States ◽  
State Of The Art ◽  
Critical Role ◽  
Quantum Mechanical ◽  
The Stability

scholarly journals Influence of size polydispersity on magnetic field tunable structures in magnetic nanofluids containing superparamagnetic nanoparticles.

2021 ◽  
Author(s):  
Dillip Kumar Mohapatra ◽  
Philip James Camp ◽  
John Philip
Keyword(s):  
Magnetic Field ◽  
Particle Size ◽  
Light Scattering ◽  
Optical Microscopy ◽  
Brownian Dynamics ◽  
Phase Contrast ◽  
Superparamagnetic Nanoparticles ◽  
Magnetic Nanofluids ◽  
Dynamics Simulations ◽  
Brownian Dynamics Simulations

We probe the influence of particle size polydispersity on field-induced structures and structural transitions in magnetic fluids (ferrofluids) using phase contrast optical microscopy, light scattering and Brownian dynamics simulations. Three...

scholarly journals Prediction of Functional Consequences of Missense Mutations in ANO4 Gene

2021 ◽  
Vol 22 (5) ◽  
pp. 2732
Author(s):  
Nadine Reichhart ◽  
Vladimir M. Milenkovic ◽  
Christian H. Wetzel ◽  
Olaf Strauß
Keyword(s):  
Transmembrane Protein ◽  
Functional Characterization ◽  
Missense Mutations ◽  
Mutant Proteins ◽  
Functional Consequences ◽  
New Perspective ◽  
The Stability ◽  
Dynamics Simulations ◽  
And Function

The anoctamin (TMEM16) family of transmembrane protein consists of ten members in vertebrates, which act as Ca2+-dependent ion channels and/or Ca2+-dependent scramblases. ANO4 which is primarily expressed in the CNS and certain endocrine glands, has been associated with various neuronal disorders. Therefore, we focused our study on prioritizing missense mutations that are assumed to alter the structure and stability of ANO4 protein. We employed a wide array of evolution and structure based in silico prediction methods to identify potentially deleterious missense mutations in the ANO4 gene. Identified pathogenic mutations were then mapped to the modeled human ANO4 structure and the effects of missense mutations were studied on the atomic level using molecular dynamics simulations. Our data show that the G80A and A500T mutations significantly alter the stability of the mutant proteins, thus providing new perspective on the role of missense mutations in ANO4 gene. Results obtained in this study may help to identify disease associated mutations which affect ANO4 protein structure and function and might facilitate future functional characterization of ANO4.

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