scholarly journals Effects of fluoride salt addition to the physico-chemical properties of the MgCl2-NaCl-KCl heat transfer fluid : a molecular dynamics study

2021 ◽  
Author(s):  
Weiguang Zhou ◽  
Yanping Zhang ◽  
Mathieu Salanne
Keyword(s):  
Heat Transfer ◽  
Molecular Dynamics ◽  
Experimental Studies ◽  
Chemical Properties ◽  
Heat Transfer Fluid ◽  
Electricity Production ◽  
Fluoride Ions ◽  
Heat Transfer Fluids ◽  
Physico Chemical ◽  
Dynamics Simulations

Concentrated solar plants are promising solutions for electricity production. In these plants, the heat transfer fluid plays an important role, and finding systems with good thermal properties is very important. In this regard, molten salts, and more particularly molten chlorides, are currently investigated. Experimental studies of these melts are difficult and expensive, so complementing them with simulations would allow to test a wider range of compositions. In this work, we show that classical molecular dynamics simulations are suitable for predicting the properties of a ternary salt composed of MgCl2, KCl and NaCl by extensive comparisons with experimental data (and previous simulations) on the density, heat capacity, viscosity and thermal conductivity. We then study the effect of adding fluoride ions in the melt on these properties in order to investigate the suitability of mixed chlorides-fluorides for future heat transfer fluids studies.

scholarly journals Hydroxymethyluracil modifications enhance the flexibility and hydrophilicity of double-stranded DNA

2015 ◽  
Vol 44 (5) ◽  
pp. 2085-2092 ◽  
Author(s):  
Spencer Carson ◽  
James Wilson ◽  
Aleksei Aksimentiev ◽  
Peter R. Weigele ◽  
Meni Wanunu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Properties ◽  
Double Stranded Dna ◽  
Physico Chemical ◽  
Translocation Experiments ◽  
Dynamics Simulations ◽  
Regulatory Dna ◽  
The Impact ◽  
Insight Into

Abstract Oxidation of a DNA thymine to 5-hydroxymethyluracil is one of several recently discovered epigenetic modifications. Here, we report the results of nanopore translocation experiments and molecular dynamics simulations that provide insight into the impact of this modification on the structure and dynamics of DNA. When transported through ultrathin solid-state nanopores, short DNA fragments containing thymine modifications were found to exhibit distinct, reproducible features in their transport characteristics that differentiate them from unmodified molecules. Molecular dynamics simulations suggest that 5-hydroxymethyluracil alters the flexibility and hydrophilicity of the DNA molecules, which may account for the differences observed in our nanopore translocation experiments. The altered physico-chemical properties of DNA produced by the thymine modifications may have implications for recognition and processing of such modifications by regulatory DNA-binding proteins.

scholarly journals Molecular Structure of Cefuroxime Axetil Complexes with α-, β-, γ-, and 2-Hydroxypropyl-β-Cyclodextrins: Molecular Simulations and Raman Spectroscopic and Imaging Studies

2021 ◽  
Vol 22 (10) ◽  
pp. 5238
Author(s):  
Barbara Gieroba ◽  
Grzegorz Kalisz ◽  
Anna Sroka-Bartnicka ◽  
Anita Płazińska ◽  
Wojciech Płaziński ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Raman Spectroscopy ◽  
Pharmaceutical Preparation ◽  
Experimental Studies ◽  
Chemical Properties ◽  
Aqueous Solubility ◽  
Cefuroxime Axetil ◽  
Raman Spectroscopic ◽  
Detection And Identification ◽  
Dynamics Simulations

The formation of cefuroxime axetil+cyclodextrin (CA+CD) complexes increases the aqueous solubility of CA, improves its physico-chemical properties, and facilitates a biomembrane-mediated drug delivery process. In CD-based tablet formulations, it is crucial to investigate the molecular details of complexes in final pharmaceutical preparation. In this study, Raman spectroscopy and mapping were applied for the detection and identification of chemical groups involved in α-, β-, γ-, and 2-hydroxypropyl-β-CD (2-HP- β-CD)+CA complexation process. The experimental studies have been complemented by molecular dynamics-based investigations, providing additional molecular details of CA+CD interactions. It has been demonstrated that CA forms the guest–host type inclusion complexes with all studied CDs; however, the nature of the interactions is slightly different. It seems that both α- and β-CD interact with furanyl and methoxy moieties of CA, γ-CD forms a more diverse pattern of interactions with CA, which are not observed in other CDs, whereas 2HP-β-CD binds CA with the contribution of hydrogen bonding. Apart from supporting this interpretation of the experimental data, molecular dynamics simulations allowed for ordering the CA+CD binding affinities. The obtained results proved that the molecular details of the host–guest complexation can be successfully predicted from the combination of Raman spectroscopy and molecular modeling.

Experimental studies on micro-channel heat sink with different heat transfer fluid

2021 ◽  
Author(s):  
M. P. Dhanishk ◽  
P. Selvakumar ◽  
V. Ashwin ◽  
P. N. ArunKumar
Keyword(s):  
Heat Transfer ◽  
Heat Sink ◽  
Experimental Studies ◽  
Heat Transfer Fluid ◽  
Micro Channel

scholarly journals Molecular dynamics simulations and experimental studies reveal differential permeability of withaferin-A and withanone across the model cell membrane

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Renu Wadhwa ◽  
Neetu Singh Yadav ◽  
Shashank P. Katiyar ◽  
Tomoko Yaguchi ◽  
Chohee Lee ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Cell Membrane ◽  
Molecular Dynamics Simulations ◽  
Experimental Studies ◽  
Bilayer Membrane ◽  
Withaferin A ◽  
Head Group ◽  
Polar Head Group ◽  
Natural Drugs ◽  
Dynamics Simulations

AbstractPoor bioavailability due to the inability to cross the cell membrane is one of the major reasons for the failure of a drug in clinical trials. We have used molecular dynamics simulations to predict the membrane permeability of natural drugs—withanolides (withaferin-A and withanone) that have similar structures but remarkably differ in their cytotoxicity. We found that whereas withaferin-A, could proficiently transverse through the model membrane, withanone showed weak permeability. The free energy profiles for the interaction of withanolides with the model bilayer membrane revealed that whereas the polar head group of the membrane caused high resistance for the passage of withanone, the interior of the membrane behaves similarly for both withanolides. The solvation analysis further revealed that the high solvation of terminal O5 oxygen of withaferin-A was the major driving force for its high permeability; it interacted with the phosphate group of the membrane that led to its smooth passage across the bilayer. The computational predictions were tested by raising and recruiting unique antibodies that react to withaferin-A and withanone. The time-lapsed analyses of control and treated cells demonstrated higher permeation of withaferin-A as compared to withanone. The concurrence between the computation and experimental results thus re-emphasised the use of computational methods for predicting permeability and hence bioavailability of natural drug compounds in the drug development process.

Possible Mechanisms for Thermal Conductivity Enhancement in Nanofluids

2006 ◽  
Author(s):  
Amit Gupta ◽  
Xuan Wu ◽  
Ranganathan Kumar
Keyword(s):  
Heat Transfer ◽  
Thermal Conductivity ◽  
Brownian Motion ◽  
Brownian Dynamics ◽  
Lattice Vibration ◽  
Experimental Studies ◽  
High Heat ◽  
Conductivity Enhancement ◽  
High Heat Transfer ◽  
Dynamics Simulations

This study discusses the merits of various physical mechanisms that are responsible for enhancing the heat transfer in nanofluids. Experimental studies have cemented the claim that ‘seeding’ liquids with nanoparticles can increase the thermal conductivity of the nanofluid by up to 40% for metallic and oxide nanoparticles dispersed in a base liquid. Experiments have also shown that the rise in conductivity of the nanofluid is highly dependent on the size and concentration of the nanoparticles. On the theoretical side, traditional models like Maxwell or Hamilton-Crosser models cannot explain this unusually high heat transfer. Several mechanisms have been postulated in the literature such as Brownian motion, thermal diffusion in nanoparticles and thermal interaction of nanoparticles with the surrounding fluid, the formation of an ordered liquid layer on the surface of the nanoparticle and microconvection. This study concentrates on 3 possible mechanisms: Brownian dynamics, microconvection and lattice vibration of nanoparticles in the fluid. By considering two nanofluids, copper particles dispersed in ethylene glycol, and silica in water, it is determined that translational Brownian motion of the nanoparticles, presence of an interparticle potential and the microconvection heat transfer are mechanisms that play only a smaller role in the enhancement of thermal conductivity. On the other hand, the lattice vibrations, determined by molecular dynamics simulations show a great deal of promise in increasing the thermal conductivity by as much as 23%. In a simplistic sense, the lattice vibration can be regarded as a means to simulate the phononic transport from solid to liquid at the interface.

Call for Nominations – The Nusselt–Reynolds Prize Sponsored by Assembly of World Conferences on Experimental Heat Transfer, Fluid Mechanics, and Thermodynamics

2000 ◽  
Vol 402 ◽  
pp. 382-382
Author(s):  
Nobuhide Kasagi
Keyword(s):  
Heat Transfer ◽  
Fluid Mechanics ◽  
Design Theory ◽  
Experimental Studies ◽  
Heat Transfer Fluid ◽  
World Conference ◽  
Experimental Heat ◽  
Technological Advances ◽  
Visualization Techniques ◽  
Physical Phenomena

The Nusselt–Reynolds Prize has been established by the Assembly of World Conferences to commemorate outstanding contributions by Wilhelm Nusselt and Osborne Reynolds as experimentalists, researchers, educators, and authors. As many as three prizes may be bestowed at every World Conference, one in each of the areas of heat transfer, fluid mechanics, thermodynamics, or any combination of these.The prize will be bestowed for outstanding scientific and engineering contributions and eminent achievements in the fields of heat transfer, fluid mechanics, and thermodynamics through (1) experimental studies and analytical/numerical extension of the measurements, (2) development of experimental techniques, visualization techniques, and/or instrumentation, and/or (3) development of design theory (that needs experimental data) and theory-based experimental correlations. These contributions should yield a deeper insight into physical phenomena involved or should yield significant technological advances. In addition to research, the awardee(s) should have made outstanding contributions to the field through teaching, design, or a combination of such activities. The prize is based on achievement through publications or through the application of the science or art. Nationality, age, sex, and society membership will not be considered when evaluating qualifications of candidates. A candidate must be living at the time of designation as a recipient of the prize.The prize consists of a bronze plaque, and engrossed certificate, and an honorarium. The prize is administered by the Prize Board. The deadline for accepting nominations for the Prize is February 2, 2000. The prize will be awarded at the Fifth World Conference during September 24–28, 2001 in Thessaloniki, Greece where the prize winners will also present plenary lectures on their subjects.Nominators can obtain further information and download the nomination form from a webpage at http://www.thtlab.t.u-tokyo.ac.jp/N-Rprize.html/.

A Brief Review on Thermal Behaviour of PANI as Additive in Heat Transfer Fluid

2021 ◽  
Vol 02 (01) ◽  
Author(s):  
A.G.N. Sofiah ◽  
◽  
M. Samykano ◽  
S. Shahabuddin ◽  
K. Kadirgama ◽  
...  
Keyword(s):  
Heat Transfer ◽  
Thermal Properties ◽  
Conducting Polymers ◽  
Volume Fraction ◽  
Corrosion Property ◽  
Environmental Stability ◽  
Heat Transfer Fluid ◽  
Thermal Engineering ◽  
Engineering System ◽  
Heat Transfer Fluids

Since a decade ago, investigation on nanofluids has grown significantly owing to its enhanced thermal properties compared to conventional heat transfer fluids. This engineered nanofluid has been widely used in the thermal engineering system to improve their energy consumption by improving the thermal efficiency of the system. The addition of nano-size particles as additives dispersed in the base fluids proved to significantly either improve or diminish the behaviour of the base fluids. The behaviour of the base fluid highly depends on the properties of the additives material, such as morphology, size, and volume fraction. Among the variety of nanoparticles studied, the conducting polymers have been subject of high interest due to its high environmental stability, good electrical conductivity, antimicrobial, anti-corrosion property and significantly cheap compared to other nanoparticles. As such, the main objective of the present review is to provide an overview of the work performed on thermal properties performance of conducting polymers based nanofluids.

scholarly journals Contribution to the Parametric Study of the Performance of A Parabolic Trough Collector

2021 ◽  
Vol 321 ◽  
pp. 02016
Author(s):  
Belkacem Bouali ◽  
Hanane-Maria Regue
Keyword(s):  
Heat Transfer ◽  
Mass Flow ◽  
Flow Rate ◽  
Optimal Operation ◽  
Heat Transfer Fluid ◽  
Parabolic Trough ◽  
Parabolic Trough Collector ◽  
Heat Transfer Fluids ◽  
Ansys Cfx ◽  
Different Seasons

This paper presents an analysis of the performance of a parabolic trough collector (PTC) according to some key operating parameters. The effects of the secondary reflector, the length and thickness of the absorber tube (receiver tube) and the flow rate of the heat transfer fluid (HTF) are investigated. The main objective is to determine an optimal operation, which improves the performance of a traditional PTC. The target variables are the temperature at the outlet of the tube, the amount of energy collected by the HTF and the efficiency of the system. The solar flux data concern the city of LAGHOUAT located in the south of Algeria. Four days in different seasons are considered. The optical analysis of the system is performed by using the open source SolTrace code. The output of this analysis is used as a boundary condition for the CFD solver. The conjugate heat transfer and the fluid flow through the absorber tube are simulated by using ANSYS-CFX solver. Water is considered as heat transfer fluids. The obtained results show that the use of a curved secondary reflector significantly improves the performance of the traditional PTC. As the thickness of the tube increases, the heat storage in the material increases, which increases the temperature at the exit of the tube and therefore the efficiency of the system. However, the length of the tube depends on the mass flow of the HTF and vice versa. To keep the efficiency constant by choosing another length, it is necessary to choose a mass flow rate proportional to the flow rate corresponding to the initial length.

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