A comparative analysis of the effective and local slip lengths for liquid flows over a trapped nanobubble
The gas-liquid interfaces distributed on a superhydrophobic (SHP) surface promote the effective slip and might result in significant drag reduction desirable in many applications. While the slippage of water past gas-liquid interfaces on structured SHP surfaces has attracted wide attention, the slip behavior at gas-liquid interfaces trapped by the wettability step still remains unclear. Using molecular dynamics simulations, we first demonstrated that the three-phase contact line can be pinned on a smooth substrate of mixed wettability. We then numerically investigated slip flows over smooth surfaces with flattened gas bubbles trapped by the wettability step. It was found that the local slip length is relatively large at the gas-liquid interface and its spatial distribution becomes asymmetric due to shear-induced deformation of the attached bubble, while the effective slip length remains nearly constant. With increasing gas areal fraction, the local and effective slip lengths become larger, especially in the case of a stripe-like continuous gas-liquid interface where the interface curvature in the flow direction is absent.
The quantum nuclear effects are studied in water using centroid molecular dynamics (CMD) method. The aim is the calibration of CMD implementation in LAMMPS. The calculated intramolecular energy, atoms gyration radii and radial distribution functions are shown in comparison with previous works. The work is assumed to be the step toward to solution of the discrepancy between the simulation results and the experimental data of liquid n-alkane properties in our previous works.
It is well recognized that excessive ice accumulation at low-temperature conditions can cause significant damage to civil infrastructure. The passive anti-icing surfaces provide a promising solution to suppress ice nucleation and enhance ice removal. However, despite extensive efforts, it remains a challenge to design anti-icing surfaces with low ice adhesion. Using all-atom molecular dynamics (MD) simulations, we show that surfaces with single-walled carbon nanotube array (CNTA) significantly reduce ice adhesion due to the extremely low solid areal fraction. It was found that the CNTA surface exhibits up to a 45% decrease in the ice adhesion strength in comparison with the atomically smooth graphene surface. The details of the ice detachment from the CNTA surface were examined for different water-carbon interaction energies and temperatures of the ice cube. Remarkably, the results of MD simulations demonstrate that the ice detaching strength depends linearly on the ratio of the ice-surface interaction energy and the ice temperature. These results open the possibility for designing novel robust surfaces with low ice adhesion for passive anti-icing applications.
Molecular-level knowledge of the thermodynamic, structural, and transport properties of water confined by interfaces and nanopores of various materials is crucial for quantitative understanding and prediction of many natural and technological processes, including carbon sequestration, water desalination, nuclear waste storage, cement chemistry, fuel cell technology, etc. Computational molecular modeling is capable to significantly complement the experimental investigations of such systems by providing invaluable atomic-scale information leading to improved understanding of the specific effects of the substrate structure and composition on the structure, dynamics and reactivity of interfacial and nano-confined aqueous solutions. This paper offers a brief overview of recent efforts to quantify some of these effects for individual H2O molecules and hydrated ions confined at the interfaces and in nanopores of several typical hydrophilic and hydrophobic materials. The first molecular layer of aqueous solution at all substrates is often highly ordered, indicating reduced translational and orientational mobility of the H2O molecules. This ordering cannot be simply described as “ice-like”, but rather resembles the behavior of supercooled water or amorphous ice, although with very significant substrate-specific variations.
In this work, we perform coexistence simulations of methane hydrates for pressures up to 5000 bar for different water models. We calculate the kinetic stability boundary of the superheated metastable sI structure and analyze the effects of the heating rate, system size and cage occupancy. We also report molecular dynamics simulation of several possible structuresfor the new hydrogen hydrate clathrate. We show the strength of molecular simulation as a supplement tool for the analysis of experimental data. © 2015 by Nova Science Publishers, Inc. All rights reserved.
ɑ-Hairpinins are a family of plant defense peptides with a common fold presenting two short ɑ-helices stabilized by two invariant S–S-bridges. We have shown previously that substitution of just two amino acid residues in a wheat ɑ-hairpinin Tk-AMP-X2 leads to Tk-hefu-2 that features specific affinity to voltage-gated potassium channels KV1.3. Here, we utilize a combined molecular modeling approach based on molecular dynamics simulations and Protein Surface Topography technique to improve the affinity of Tk-hefu-2 to KV1.3 while preserving its specificity. An important advance of this work compared to our previous studies is transition from the analysis of various physico-chemical properties of an isolated toxin molecule to its consideration in complex with its target, a membrane-bound ion channel. As a result, a panel of computationally designed Tk-hefu-2 derivatives was synthesized and tested against KV1.3. The most active mutant Tk-hefu-10 showed an IC50 of ∼150 nM being >10 times more active than Tk-hefu-2 and >200 times more active than the original Tk-hefu. We conclude that ɑ-hairpinins provide an attractive disulfide-stabilized scaffold for the rational design of ion channel inhibitors. Furthermore, success rate can be considerably increased by the proposed “target-based” iterative strategy of molecular design.
Cooling of tokamak boundary plasma owing to radiation of non-fully stripped lithium ions is considered as a promising way for protection of plasma facing elements (PFE) in tokamak. It may be effectively realized when the main part of lithium ions are involved in the closed circuit of migration between plasma and PFE surface. Such an approach may be implemented with the use of lithium device whose hot (500-600 °C) area to be effected by plasma serves as a Li-emitter and the cold part (∼180 °C) as a Li-collector in the shadow. Capillary-pore system (CPS) provides the returning of collected and condensed lithium to emitting zone by capillary forces. The main goals of the last T-11M lithium experiments were investigating Li ions transport in the tokamak scrape of layer (SOL) and their collecting by different kinds of limiters. The design of devices based on lithium CPS with different ratio of emitting/collecting area is the main subject of this paper. © 2015 The Authors.
International Conference on Micro- and Nano-Electronics 2016
We report room temperature injection lasing in the yellow–orange spectral range (599–605 nm) in (AlxGa1–x)0.5In0.5P–GaAs diodes with 4 layers of tensilestrained InyGa1–yP quantum dot-like insertions. The wafers were grown by metal–organic vapor phase epitaxy side-by-side on (811), (211) and (322) GaAs substrates tilted towards the <111> direction with respect to the (100) surface. Four sheets of GaP-rich quantum barrier insertions were applied to suppress leakage of non-equilibrium electrons from the gain medium. Laser diodes having a threshold current densities of ~7–10 kA/cm2 at room temperature were realized for both (211) and (322) surface orientations at cavity lengths of ~1mm. Emission wavelength at room temperature ~600 nm is shorter by ~8 nm than previously reported. As an opposite example, the devices grown on (811) GaAs substrates did not show lasing at room temperature.
This volume contains the papers presented at the session "Data Science" within the V International Conference on Information Technology and Nanotechnology (ITNT-2019). The conference was held in Samara, Russia, during May 21-24, 2019 (itnt-conf.org). The conference is a forum for leading researchers from all over the world aimed to discuss the latest advances in the basic and applied research in the field of Information Technology and Nanotechnology. It is also aimed to attract young people to advanced scientific research and share the latest trends in training and research programs for future ITNT specialists . In addition to the session "Data Science", ITNT-2019 also included three other sessions: "Computer Optics and Nanophotonics", "Image Processing and Earth Remote Sensing" and "Mathematical Modeling of Physico-Technical Processes and Systems". The whole forum brought together more than 450 scientists from United Kindom, Japan, Switzerland, Iran, Poland, Bulgaria, Finland, China, Kazakhstan and Russia, as well as representatives of global high-tech corporations, developers of modern electronics – Huawei, Nvidia, Intel, and Azimuth Photonics, and more than 60 cities in the world. 436 talks enabled discussion on a wide range of topics. The topics of the session "Data Science" were grouped into the following key directions: Data Mining (Big data, Systems and platforms, Methods); Machine Learning (Neural networks, Statistical methods, Feature-based classification, Applications); Security, Cryptography (Cryptosystems design and analysis, Mathematical and algorithmic aspects, Efficient implementations of algorithms, Network security); High Performance Computing (Parallel programming models and languages, Highperformance implementations, Complex systems simulation).
The swelling of a poly (methyl methacrylate) in supercritical carbon dioxide was studied by means of full atomistic classical molecular dynamics simulation. In order to characterize the polymer swelling, we calculated various properties related to the density, structure, and dynamics of polymer chains as a function of the simulation time, temperature, and pressure. In addition, we compared the properties of the macromolecular chains in supercritical CO2 with the properties of the corresponding bulk system at the same temperature and atmospheric pressure. It was shown that diffusion of CO2 molecules into the polymer led to a significant increase in the chain mobility and distances between them. Analysis of diffusion coefficients of CO2 molecules inside and outside the poly(methyl methacrylate) sample has shown that carbon dioxide actively interacts with the functional groups of poly (methyl methacrylate). Joint analysis of the radial distribution functions obtained from classical molecular dynamics and of the averaging interatomic distances from Car-Parrinello molecular dynamics allows us to make a conclusion about the possibility of formation of weak hydrogen bonds between the carbon dioxide oxygen atom and the hydrogen atoms of the polymer methyl groups.
We report the first experimental evidence for the mitogenic action of cerium(IV) oxide and cerium(III) fluoride nanoparticles (CONs and CFNs) on the regeneration of a whole organism – freshwater flatworms Schmidtea mediterranea (planarian). Both types of cerium-containing nanoparticles are shown to be a highly potent mitogen for planaria. Both CONs and CFNs, in micro- and nanomolar concentrations, markedly accelerate planarian blastema growth, due to the enhancement of cellular proliferation, causing an increase in the mitotic index and in the quantity of blastema cells in regenerating planaria. CONs provided maximum activity at concentrations which were two orders of magnitude lower than those for CeF3. The valence state of cerium in cerium-containing nanoparticles plays a significant role in the planarian regeneration mechanism: CeO2 nanoparticles containing predominantly Ce4+ species presumably scavenge wound induced reactive oxygen species and moderately activate gene expression processes, while the regenerative action of CeF3 nanoparticles containing only Ce3+ species is manifested in the pronounced expression of the genes involved in cell division, differentiation and migration. This is the first report on the effect of cerium-containing nanoparticles on tissue regeneration in vivo, further revealing the mechanisms of their biological action, which enhances the possibility of their use in cellular technologies.
The paper provides a number of proposed draft operational guidelines for technology measurement and includes a number of tentative technology definitions to be used for statistical purposes, principles for identification and classification of potentially growing technology areas, suggestions on the survey strategies and indicators. These are the key components of an internationally harmonized framework for collecting and interpreting technology data that would need to be further developed through a broader consultation process. A summary of definitions of technology already available in OECD manuals and the stocktaking results are provided in the Annex section.