scholarly journals Deciphering the molecular mechanism of water boiling at heterogeneous interfaces

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Konstantinos Karalis ◽  
Dirk Zahn ◽  
Nikolaos I. Prasianakis ◽  
Bojan Niceno ◽  
Sergey V. Churakov
Keyword(s):  
Molecular Mechanism ◽  
Heat Removal ◽  
Nucleate Boiling ◽  
Surface Hydrophobicity ◽  
Bubble Nucleation ◽  
Geothermal Systems ◽  
Transition Path ◽  
Nucleation Sites ◽  
Dynamics Simulations ◽  
The Impact

AbstractWater boiling control evolution of natural geothermal systems is widely exploited in industrial processes due to the unique non-linear thermophysical behavior. Even though the properties of water both in the liquid and gas state have been extensively studied experimentally and by numerical simulations, there is still a fundamental knowledge gap in understanding the mechanism of the heterogeneous nucleate boiling controlling evaporation and condensation. In this study, the molecular mechanism of bubble nucleation at the hydrophilic and hydrophobic solid–water interface was determined by performing unbiased molecular dynamics simulations using the transition path sampling scheme. Analyzing the liquid to vapor transition path, the initiation of small void cavities (vapor bubbles nuclei) and their subsequent merging mechanism, leading to successively growing vacuum domains (vapor phase), has been elucidated. The molecular mechanism and the boiling nucleation sites’ location are strongly dependent on the solid surface hydrophobicity and hydrophilicity. Then simulations reveal the impact of the surface functionality on the adsorbed thin water molecules film structuring and the location of high probability nucleation sites. Our findings provide molecular-scale insights into the computational aided design of new novel materials for more efficient heat removal and rationalizing the damage mechanisms.

scholarly journals Deciphering The Molecular Mechanism Of Water Boiling At Heterogeneous Interfaces

2021 ◽  
Author(s):  
Konstantinos Karalis ◽  
Dirk Zahn ◽  
Nikolaos Prasianakis ◽  
Bojan Niceno ◽  
Sergey V. Churakov
Keyword(s):  
Molecular Mechanism ◽  
Heat Removal ◽  
Nucleate Boiling ◽  
Surface Hydrophobicity ◽  
Bubble Nucleation ◽  
Geothermal Systems ◽  
Transition Path ◽  
Nucleation Sites ◽  
Dynamics Simulations ◽  
The Impact

Abstract Water boiling control evolution of natural geothermal systems is widely exploited in industrial processes due to the unique non-linear thermophysical behavior. Even though the properties of water both in the liquid and gas state have been extensively studied experimentally and by numerical simulations, there is still a fundamental knowledge gap in understanding the mechanism of the heterogeneous nucleate boiling controlling evaporation and condensation. In this study, the molecular mechanism of bubble nucleation at the hydrophilic and hydrophobic solid-water interface was determined by performing unbiased molecular dynamics simulations using the transition path sampling scheme. Analyzing the liquid to vapor transition path, the initiation of small void cavities (vapor bubbles nuclei) and their subsequent merging mechanism, leading to successively growing vacuum domains (vapor phase), has been elucidated. The molecular mechanism and the boiling nucleation sites' location are strongly dependent on the solid surface hydrophobicity and hydrophilicity. Then simulations reveal the impact of the surface functionality on the adsorbed thin water molecules film structuring and the location of high probability nucleation sites. Our findings provide molecular-scale insights into the computational aided design of new novel materials for more efficient heat removal and rationalizing the damage mechanisms.

scholarly journals Ethanol as a Probe for the Mechanism of Bubble Nucleation in the Diet Coke and Mentos Experiment

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1691
Author(s):  
Thomas S. Kuntzleman ◽  
Jacob T. Kuntzleman
Keyword(s):  
Surface Tension ◽  
Science Teachers ◽  
Bubble Nucleation ◽  
Simple Experiment ◽  
Carbonated Beverages ◽  
Physicochemical Processes ◽  
Nucleation Sites ◽  
Ethanol Addition ◽  
The Impact ◽  
Theory And Experiment

The Diet Coke and Mentos experiment involves dropping Mentos candies into carbonated beverages to produce a fountain. This simple experiment has enjoyed popularity with science teachers and the general public. Studies of the physicochemical processes involved in the generation of the fountain have been largely informed by the physics of bubble nucleation. Herein, we probe the effect of ethanol addition on the Diet Coke and Mentos experiment to explore the impact that beverage surface tension and viscosity have on the heights of fountains achieved. Our results indicate that current descriptions of the effects of surface tension and viscosity are not completely understood. We also extend and apply a previously reported, simplified version of Brunauer–Emmett–Teller theory to investigate kinetic and mechanistic aspects of bubble nucleation on the surface of Mentos candies in carbonated beverages. A combination of this new theory and experiment allows for the estimation that the nucleation sites on the Mentos candy that catalyze degassing are 1–3 mm in size, and that between 50,000 and 300,000 of these sites actively nucleate bubbles on a single Mentos candy. While the methods employed are not highly sophisticated, they have potential to stimulate fresh investigations and insights into bubble nucleation in carbonated beverages.

scholarly journals Ultrasound-assisted extraction of protein from Bombay locusts and its impact on functional and antioxidative properties

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Passakorn Kingwascharapong ◽  
Manat Chaijan ◽  
Supatra Karnjanapratum
Keyword(s):  
Antioxidant Properties ◽  
Radical Scavenging ◽  
Surface Hydrophobicity ◽  
Molecular Characteristics ◽  
Ultrasound Assisted Extraction ◽  
Antioxidative Properties ◽  
Assisted Extraction ◽  
Ultrasound Assisted ◽  
Nonessential Amino Acids ◽  
The Impact

AbstractImpact of ultrasound-assisted process (UAP) on yield, functional properties, antioxidant properties and molecular characteristics of protein extracted from Bombay locusts (BL) (Patanga succinta L.) was studied. Different conditions of UAP were implemented for different amplitudes (40–60%) and times (10–30 min) during aqueous extraction. Notably, UAP could enhance yield and protein recovery, compared with those from typical process (TP) (continuously stirred at 100 rpm at room temperature for 1 h). UAP conditions used governed the change of surface hydrophobicity and free α-amino content of BL. UAP could improve solubility of BL, especially at pH levels higher than 2. UAP had no significant (p > 0.05) detrimental effects on foaming capacity and stability of BL. Nevertheless, UAP, particularly at 50–60% amplitudes, affected the emulsion activity and stability of BL. UAP provided BL with high radical scavenging activities and good electron donating ability, especially that from 60% amplitude for 20 min (UAP-60/20). UAP-60/20 showed the impact on change of isoelectric point and molecular characteristic monitored by Fourier transform infrared (FTIR) of BL, compared to those from TP. In addition, BL was also an excellent source of both essential and nonessential amino acids. Therefore, UAP potentially enhanced BL extraction efficiency, resulting the BL with good functional and antioxidative properties.

scholarly journals Applying Harmonised Geothermal Life Cycle Assessment Guidelines to the Rittershoffen Geothermal Heat Plant

Energies ◽  
2021 ◽  
Vol 14 (13) ◽  
pp. 3820
Author(s):  
Mélanie Douziech ◽  
Lorenzo Tosti ◽  
Nicola Ferrara ◽  
Maria Laura Parisi ◽  
Paula Pérez-López ◽  
...  
Keyword(s):  
Life Cycle Assessment ◽  
Life Cycle ◽  
Heat Production ◽  
Hot Spot ◽  
Resource Depletion ◽  
Potential Contribution ◽  
Geothermal Systems ◽  
Geothermal Heat ◽  
The Future ◽  
The Impact

Heat production from a geothermal energy source is gaining increasing attention due to its potential contribution to the decarbonization of the European energy sector. Obtaining representative results of the environmental performances of geothermal systems and comparing them with other renewables is of utmost importance in order to ensure an effective energy transition as targeted by Europe. This work presents the outputs of a Life Cycle Assessment (LCA) performed on the Rittershoffen geothermal heat plant applying guidelines that were developed within the H2020 GEOENVI project. The production of 1 kWhth from the Rittershoffen heat plant was compared to the heat produced from natural gas in Europe. Geothermal heat production performed better than the average heat production in climate change and resource use, fossil categories. The LCA identified the electricity consumption during the operation and maintenance phase as a hot spot for several impact categories. A prospective scenario analysis was therefore performed to assess the evolution of the environmental performances of the Rittershoffen heat plant associated with the future French electricity mixes. The increase of renewable energy shares in the future French electricity mix caused the impact on specific categories (e.g., land use and mineral and metals resource depletion) to grow over the years. However, an overall reduction of the environmental impacts of the Rittershoffen heat plant was observed.

scholarly journals Phase transitions from the fifth dimension

2021 ◽  
Vol 2021 (2) ◽  
Author(s):  
Kaustubh Agashe ◽  
Peizhi Du ◽  
Majid Ekhterachian ◽  
Soubhik Kumar ◽  
Raman Sundrum
Keyword(s):  
Bubble Dynamics ◽  
Effective Field ◽  
Bubble Nucleation ◽  
Thin Wall ◽  
Black Brane ◽  
Composite Higgs ◽  
Fifth Dimension ◽  
Two Phases ◽  
Holographic Description ◽  
The Impact

Abstract We study the cosmological transition of 5D warped compactifications, from the high-temperature black-brane phase to the low-temperature Randall-Sundrum I phase. The transition proceeds via percolation of bubbles of IR-brane nucleating from the black-brane horizon. The violent bubble dynamics can be a powerful source of observable stochastic gravitational waves. While bubble nucleation is non-perturbative in 5D gravity, it is amenable to semiclassical treatment in terms of a “bounce” configuration interpolating between the two phases. We demonstrate how such a bounce configuration can be smooth enough to maintain 5D effective field theory control, and how a simple ansatz for it places a rigorous lower-bound on the transition rate in the thin-wall regime, and gives plausible estimates more generally. When applied to the Hierarchy Problem, the minimal Goldberger-Wise stabilization of the warped throat leads to a slow transition with significant supercooling. We demonstrate that a simple generalization of the Goldberger-Wise potential modifies the IR-brane dynamics so that the transition completes more promptly. Supercooling determines the dilution of any (dark) matter abundances generated before the transition, potentially at odds with data, while the prompter transition resolves such tensions. We discuss the impact of the different possibilities on the strength of the gravitational wave signals. Via AdS/CFT duality the warped transition gives a theoretically tractable holographic description of the 4D Composite Higgs (de)confinement transition. Our generalization of the Goldberger-Wise mechanism is dual to, and concretely models, our earlier proposal in which the composite dynamics is governed by separate UV and IR RG fixed points. The smooth 5D bounce configuration we introduce complements the 4D dilaton/radion dominance derivation presented in our earlier work.

scholarly journals Naja mossambica mossambica Cobra Cardiotoxin Targets Mitochondria to Disrupt Mitochondrial Membrane Structure and Function

Toxins ◽  
2019 ◽  
Vol 11 (3) ◽  
pp. 152 ◽  
Author(s):  
Boris Zhang ◽  
Feng Li ◽  
Zhengyao Chen ◽  
Indira Shrivastava ◽  
Edward Gasanoff ◽  
...  
Keyword(s):  
Molecular Mechanism ◽  
Cortical Neurons ◽  
Neuroblastoma Cells ◽  
Docking Studies ◽  
Mitochondrial Membranes ◽  
Paramagnetic Resonance ◽  
Phosphorescence Quenching ◽  
In Silico Docking ◽  
Membrane Structure And Function ◽  
Dynamics Simulations

Cobra venom cardiotoxins (CVCs) can translocate to mitochondria to promote apoptosis by eliciting mitochondrial dysfunction. However, the molecular mechanism(s) by which CVCs are selectively targeted to the mitochondrion to disrupt mitochondrial function remains to be elucidated. By studying cardiotoxin from Naja mossambica mossambica cobra (cardiotoxin VII4), a basic three-fingered S-type cardiotoxin, we hypothesized that cardiotoxin VII4 binds to cardiolipin (CL) in mitochondria to alter mitochondrial structure/function and promote neurotoxicity. By performing confocal analysis, we observed that red-fluorescently tagged cardiotoxin rapidly translocates to mitochondria in mouse primary cortical neurons and in human SH-SY5Y neuroblastoma cells to promote aberrant mitochondrial fragmentation, a decline in oxidative phosphorylation, and decreased energy production. In addition, by employing electron paramagnetic resonance (EPR) and protein nuclear magnetic resonance (1H-NMR) spectroscopy and phosphorescence quenching of erythrosine in model membranes, our compiled biophysical data show that cardiotoxin VII4 binds to anionic CL, but not to zwitterionic phosphatidylcholine (PC), to increase the permeability and formation of non-bilayer structures in CL-enriched membranes that biochemically mimic the outer and inner mitochondrial membranes. Finally, molecular dynamics simulations and in silico docking studies identified CL binding sites in cardiotoxin VII4 and revealed a molecular mechanism by which cardiotoxin VII4 interacts with CL and PC to bind and penetrate mitochondrial membranes.

Molecular Dynamics Study of Ion Impact Phenomena and Compressive Stress in Thin Films

1993 ◽  
Vol 317 ◽  
Author(s):  
N.A. Marks ◽  
P. Guan ◽  
D.R. Mckenzie ◽  
B.A. PailThorpe
Keyword(s):  
Molecular Dynamics ◽  
Three Dimensional ◽  
Carbon Films ◽  
Loss Mechanism ◽  
Ion Energy ◽  
Lennard Jones ◽  
Impact Phenomena ◽  
Ion Impact ◽  
Dynamics Simulations ◽  
The Impact

ABSTRACTMolecular dynamics simulations of nickel and carbon have been used to study the phenomena due to ion impact. The nickel and carbon interactions were described using the Lennard-Jones and Stillinger-Weber potentials respectively. The phenomena occurring after the impact of 100 e V to 1 keV ions were studied in the nickel simulations, which were both two and three-dimensional. Supersonic focussed collision sequences (or focusons) were observed, and associated with these focusons were unexpected sonic bow waves, which were a major energy loss mechanism for the focuson. A number of 2D carbon films were grown and the stress in the films as a function of incident ion energy was Measured. With increasing energy the stress changed from tensile to compressive and reached a maximum around 50 eV, in agreement with experiment.

scholarly journals Exploiting correlated molecular-dynamics networks to counteract enzyme activity–stability trade-off

2018 ◽  
Vol 115 (52) ◽  
pp. E12192-E12200 ◽  
Author(s):  
Haoran Yu ◽  
Paul A. Dalby
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Active Site ◽  
Dynamic Networks ◽  
Aromatic Aldehydes ◽  
Active Site Residues ◽  
Trade Off ◽  
Highly Correlated ◽  
Dynamics Simulations ◽  
The Impact

The directed evolution of enzymes for improved activity or substrate specificity commonly leads to a trade-off in stability. We have identified an activity–stability trade-off and a loss in unfolding cooperativity for a variant (3M) of Escherichia coli transketolase (TK) engineered to accept aromatic substrates. Molecular dynamics simulations of 3M revealed increased flexibility in several interconnected active-site regions that also form part of the dimer interface. Mutating the newly flexible active-site residues to regain stability risked losing the new activity. We hypothesized that stabilizing mutations could be targeted to residues outside of the active site, whose dynamics were correlated with the newly flexible active-site residues. We previously stabilized WT TK by targeting mutations to highly flexible regions. These regions were much less flexible in 3M and would not have been selected a priori as targets using the same strategy based on flexibility alone. However, their dynamics were highly correlated with the newly flexible active-site regions of 3M. Introducing the previous mutations into 3M reestablished the WT level of stability and unfolding cooperativity, giving a 10.8-fold improved half-life at 55 °C, and increased midpoint and aggregation onset temperatures by 3 °C and 4.3 °C, respectively. Even the activity toward aromatic aldehydes increased up to threefold. Molecular dynamics simulations confirmed that the mutations rigidified the active-site via the correlated network. This work provides insights into the impact of rigidifying mutations within highly correlated dynamic networks that could also be useful for developing improved computational protein engineering strategies.

scholarly journals Euler–Lagrange Modeling of Bubbles Formation in Supersaturated Water

2018 ◽  
Vol 2 (3) ◽  
pp. 39 ◽  
Author(s):  
Alessandro Battistella ◽  
Sander Aelen ◽  
Ivo Roghair ◽  
Martin van Sint Annaland
Keyword(s):  
Phase Transition ◽  
Numerical Models ◽  
Bubble Formation ◽  
Industrial Applications ◽  
Bubble Nucleation ◽  
Initial Growth ◽  
Depletion Effect ◽  
Nucleation Sites ◽  
Scale Modelling ◽  
Spherical Bubbles

Phase transition, and more specifically bubble formation, plays an important role in many industrial applications, where bubbles are formed as a consequence of reaction such as in electrolytic processes or fermentation. Predictive tools, such as numerical models, are thus required to study, design or optimize these processes. This paper aims at providing a meso-scale modelling description of gas–liquid bubbly flows including heterogeneous bubble nucleation using a Discrete Bubble Model (DBM), which tracks each bubble individually and which has been extended to include phase transition. The model is able to initialize gas pockets (as spherical bubbles) representing randomly generated conical nucleation sites, which can host, grow and detach a bubble. To demonstrate its capabilities, the model was used to study the formation of bubbles on a surface as a result of supersaturation. A higher supersaturation results in a faster rate of nucleation, which means more bubbles in the column. A clear depletion effect could be observed during the initial growth of the bubbles, due to insufficient mixing.

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