Dynamics of vibro-impact drilling with linear and nonlinear rock models

This is the author accepted manuscript. The final version is available from Elsevier via the DOI in this recordThis paper presents a comprehensive numerical study of a higher order drifting oscillator that has been used to model vibro-impact drilling dynamics in previous publications by our research group [1,2,3,4,5,6,7,8,9]. We focus on the study of the bit-rock interactions, for which both linear and nonlinear models of the drilled medium are considered. Our investigation employed a numerical approach based on direct numerical integration via a newly developed MATLAB-based computational tool, ABESPOL (Chong et al., 2017) [10], and based on path-following methods implemented via a software package for continuation and bifurcation analysis, COCO (Continuation Core) (Dankowicz and Schilder, 2013) [11]. The analysis considered the excitation frequency, amplitude of excitation and the static force as the main control parameters, while the rate of penetration (ROP) was chosen as the main system output so as to assess the performance of the system when linear and nonlinear bit-rock impact models are used. Furthermore, our numerical investigation reveals a rich system dynamics, owing to the presence of codimension-one bifurcations of limit cycles that influence the system behaviour dramatically, as well as multistability phenomenon and chaotic motion.This paper is supported by National Key Basic Research Program of China (973 Program) (Grant No. 2015CB251206), and the National Natural Science Foundation of China （No. 51775038

A simulational and theoretical study of the spherical electrical double layer for a size-asymmetric electrolyte: the case of big coions

Monte Carlo simulations of a spherical macroion, surrounded by a size-asymmetric electrolyte in the primitive model, were performed. We considered 1:1 and 2:2 salts with a size ratio of 2 (i.e., with coions twice the size of counterions), for several surface charge densities of the macrosphere. The radial distribution functions, electrostatic potential at the Helmholtz surfaces, and integrated charge are reported. We compare these simulational data with original results obtained from the Ornstein-Zernike integral equation, supplemented by the hypernetted chain/hypernetted chain (HNC/HNC) and hypernetted chain/mean spherical approximation (HNC/MSA) closures, and with the corresponding calculations using the modified Gouy-Chapman and unequal-radius modified Gouy-Chapman theories. The HNC/HNC and HNC/MSA integral equations formalisms show good concordance with Monte Carlo "experiments", whereas the notable limitations of point-ion approaches are evidenced. Most importantly, the simulations confirm our previous theoretical predictions of the non-dominance of the counterions in the size-asymmetric spherical electrical double layer [J. Chem. Phys. 123, 034703 (2005)], the appearance of anomalous curvatures at the outer Helmholtz plane and the enhancement of charge reversal and screening at high colloidal surface charge densities due to the ionic size asymmetry.Comment: 11 pages, 7 figure

Estimating the herd immunity threshold by accounting for the hidden asymptomatics using a COVID-19 specific model

A quantitative COVID-19 model that incorporates hidden asymptomatic patients is developed, and an analytic solution in parametric form is given. The model incorporates the impact of lock-down and resulting spatial migration of population due to announcement of lock-down. A method is presented for estimating the model parameters from real-world data, and it is shown that the various phases in the observed epidemiological data are captured well. It is shown that increase of infections slows down and herd immunity is achieved when active symptomatic patients are 10-25% of the population for the four countries we studied. Finally, a method for estimating the number of asymptomatic patients, who have been the key hidden link in the spread of the infections, is presented. © 2020 Kaushal et al

Dynamic equivalence between atomic and colloidal liquids

We show that the kinetic-theoretical self-diffusion coefficient of an atomic fluid plays the same role as the short-time self-diffusion coefficient D_S in a colloidal liquid, in the sense that the dynamic properties of the former, at times much longer than the mean free time, and properly scaled with D_S, will indistinguishable from those of a colloidal liquid with the same interaction potential. One important consequence of such dynamic equivalence is that the ratio D_L/ D_S of the long-time to the short-time self-diffusion coefficients must then be the same for both, an atomic and a colloidal system characterized by the same inter-particle interactions. This naturally extends to atomic fluids a well-known dynamic criterion for freezing of colloidal liquids[Phys. Rev. Lett. 70, 1557 (1993)]. We corroborate these predictions by comparing molecular and Brownian dynamics simulations on (soft- and hard-sphere) model systems, representative of what we may refer to as the "hard-sphere" dynamic universality class

Fluorescence probes for prokaryotic and eukaryotic cells using Re(CO) 3 + complexes with an electron withdrawing ancillary ligand

Re(CO) 3+ complexes with an ancillary ligand present an electron withdrawing effect suitable for cell imaging. Research in fluorescence microscopy presents new challenges, especially with respect to the development of new metal-based fluorophores. In this work, new fac -[Re(CO) 3 (bpy)L]PF 6 ( C3 ) and fac -[Re(CO) 3 (dmb)L]PF 6 ( C4 ) complexes, where L is an ancillary ligand, E -2-((3-amino-pyridin-4-ylimino)-methyl)-4,6-di- tert -butylphenol, both exhibiting an intramolecular hydrogen bond, have been synthesized for use as preliminary probes for fluorescence microscopy. The complexes were characterized using chemical techniques such as UV-vis, 1 H-NMR, TOCSY, FT-IR, cyclic voltammetry, mass spectrometry (EI-MS 752.22 M + for C3 and 780.26 M + for C4 ) and DFT calculations including spin–orbit effects. The electron withdrawing nature of the ancillary ligand L in C3 and C4 explains their electrochemical behavior, which shows the oxidation of Re I at 1.84 V for C3 and at 1.88 V for C4 . The UV-vis absorption and emission properties have been studied at room temperature in acetonitrile solution. The complexes show luminescent emission with a large Stokes shift ( λ ex = 366 nm, λ em = 610 nm for C3 and λ ex = 361 nm, λ em = 560 nm for C4 ). The TDDFT calculations suggest that an experimental mixed absorption band at 360 nm could be assigned to MLCT (d(Re) → π*(dmb)) and LLCT (π(L) → π*(dmb)) transitions. We have also assessed the cytotoxicity of C3 and C4 in an epithelial cell line (T84). We found that 12.5 μg ml −1 of C3 or C4 is the minimum concentration needed to kill 80% of the cell population, as determined by neutral red uptake. Finally, the potential of C3 and C4 as biological dyes for use in fluorescent microscopy was assessed in bacteria ( Salmonella enterica ) and yeasts ( Candida albicans and Cryptococcus spp.), and in an ovarian cancer cell line (SKOV-3). We found that in all cases, both C3 and C4 are suitable compounds to be used as fluorescent dyes for biological purposes. In addition, we present evidence suggesting that these rhenium( i ) tricarbonyl complexes may be also useful as differential fluorescent dyes in yeasts ( Candida albicans and Cryptococcus spp.), without the need for antibodies

New Cationic fac-[Re(CO)3(deeb)B2]+ Complex, Where B2 Is a Benzimidazole Derivative, as a Potential New Luminescent Dye for Proteins Separated by SDS-PAGE

Indexación ScopusSodium-dodecyl-sulfate polyacrylamide gel electrophoresis (SDS-PAGE) can be used to separate proteins based mainly on their size such as in denaturing gels. Different staining methods have been reported to observe proteins in the gel matrix, where the most used dyes are generally anionic. Anionic dyes allow for interactions with protonated amino acids, retaining the dye in the proteins. Fluorescent staining is an alternative technique considered to be sensitive, safe, and versatile. Some anionic complexes based on d6 transition metals have been used for this purpose, where cationic dyes have been less explored in this context. In this work, we synthesized and characterized a new monocationic rhenium complex fac-[Re(CO)3(deeb)B2]+ (where deeb is 4,4′-bis(ethoxycarbonyl)-2,2′-bpy and B2 is 2,4-di-tert-butyl-6-(3H-imidazo[4,5-c]pyridine-2-yl)phenol). We carried out a structural characterization of this complex by MS+, FTIR, 1H NMR, D2O exchange, and HHCOSY. Moreover, we carried out UV-Vis, luminescence, and cyclic voltammetry experiments to understand the effect of ligands on the complex’s electronic structure. We also performed relativistic theoretical calculations using the B3LYP/TZ2P level of theory and R-TDDFT within a dielectric continuum model (COSMO) to better understand electronic transitions and optical properties. We finally assessed the potential of fac-[Re(CO)3(deeb)B2]+ (as well as the precursor fac-Re(CO)3(deeb)Br and the free ligand B2) to stain proteins separated by SDS-PAGE. We found that only fac-[Re(CO)3(deeb)B2]+ proved viable to be directly used as a luminescent dye for proteins, presumably due to its interaction with negatively charged residues in proteins and by weak interactions provided by B2. In addition, fac-[Re(CO)3(deeb)B2]+ seems to interact preferentially with proteins and not with the gel matrix despite the presence of sodium dodecyl sulfate (SDS). In future applications, these alternative cationic complexes might be used alone or in combination with more traditional anionic compounds to generate counterion dye stains to improve the process. © Copyright © 2021 Carreño, Gacitúa, Solis-Céspedes, Páez-Hernández, Swords, Meyer, Preite, Chávez, Vega and Fuentes.https://www.frontiersin.org/articles/10.3389/fchem.2021.647816/ful

Ion-exchanged geopolymer for photocatalytic degradation of a volatile organic compound

In thepresentworkitisshownhowgeopolymerscanbeusedtocontrolindoorandoutdoorair pollution byphotolysisof2-ButanoneasaVolatileOrganicCompound(VOC).Anionexchange procedurewasfollowedtoincorporateTiO2 into ageopolymer(IEG),anddifferent2-Butanone concentrations wereusedinabatchreactorunderdryandhumidconditions.Variationon 2-Butanone concentrationwasfollowedbygaschromatography.ALangmuir Hinshelwood modelwas used todeterminethedisappearancerateofreactantattheinitialstageofthereaction.Gasca-Tirado, J.; Manzano-Ramirez, A.; Vazquez-Landaverde, PA.; Herrera-Diaz, EI.; Rodriguez-Ugarte, ME.; Rubio-Avalos, JC.; Amigó Borrás, V.... (2014). Ion-exchanged geopolymer for photocatalytic degradation of a volatile organic compound. Materials Letters. 134:222-224. doi:10.1016/j.matlet.2014.07.090S22222413

Controlling multistability in a vibro-impact capsule system

This is the final version of the article. Available from Springer Verlag via the DOI in this record.This work concerns the control of multistability in a vibro-impact capsule system driven by a harmonic excitation. The capsule is able to move forward and backward in a rectilinear direction, and the main objective of this work is to control such motion in the presence of multiple coexisting periodic solutions. A position feedback controller is employed in this study, and our numerical investigation demonstrates that the proposed control method gives rise to a dynamical scenario with two coexisting solutions, corresponding to forward and backward progression. Therefore, the motion direction of the system can be controlled by suitably perturbing its initial conditions, without altering the system parameters. To study the robustness of this control method, we apply numerical continuation methods in order to identify a region in the parameter space in which the proposed controller can be applied. For this purpose, we employ the MATLAB-based numerical platform COCO, which supports the continuation and bifurcation detection of periodic orbits of non-smooth dynamical systems.The second author has been supported by a Georg Forster Research Fellowship granted by the Alexander von Humboldt Foundation, Germany. The authors would like to thank Dr. Haibo Jiang for stimulating discussions and comments on this work

MEGARA, the new intermediate-resolution optical IFU and MOS for GTC: getting ready for the telescope

MEGARA (Multi-Espectrógrafo en GTC de Alta Resolución para Astronomía) is an optical Integral-Field Unit (IFU) and Multi-Object Spectrograph (MOS) designed for the GTC 10.4m telescope in La Palma that is being built by a Consortium led by UCM (Spain) that also includes INAOE (Mexico), IAA-CSIC (Spain), and UPM (Spain). The instrument is currently finishing AIV and will be sent to GTC on November 2016 for its on-sky commissioning on April 2017. The MEGARA IFU fiber bundle (LCB) covers 12.5x11.3 arcsec2 with a spaxel size of 0.62 arcsec while the MEGARA MOS mode allows observing up to 92 objects in a region of 3.5x3.5 arcmin2 around the IFU. The IFU and MOS modes of MEGARA will provide identical intermediate-to-high spectral resolutions (RFWHM~6,000, 12,000 and 18,700, respectively for the low-, mid- and high-resolution Volume Phase Holographic gratings) in the range 3700-9800ÅÅ. An x-y mechanism placed at the pseudo-slit position allows (1) exchanging between the two observing modes and (2) focusing the spectrograph for each VPH setup. The spectrograph is a collimator-camera system that has a total of 11 VPHs simultaneously available (out of the 18 VPHs designed and being built) that are placed in the pupil by means of a wheel and an insertion mechanism. The custom-made cryostat hosts a 4kx4k 15-μm CCD. The unique characteristics of MEGARA in terms of throughput and versatility and the unsurpassed collecting are of GTC make of this instrument the most efficient tool to date to analyze astrophysical objects at intermediate spectral resolutions. In these proceedings we present a summary of the instrument characteristics and the results from the AIV phase. All subsystems have been successfully integrated and the system-level AIV phase is progressing as expected