Quantum Zeno-based control mechanism for molecular fragmentation

A quantum control mechanism is proposed for molecular fragmentation processes within a scenario grounded on the quantum Zeno effect. In particular, we focus on the van der Waals Ne-Br$_2$ complex, which displays two competing dissociation channels via vibrational and electronic predissociation. Accordingly, realistic three dimensional wave packet simulations are carried out by using ab initio interaction potentials recently obtained to reproduce available experimental data. Two numerical models to simulate the repeated measurements are reported and analyzed. It is found that the otherwise fast vibrational predissociation is slowed down in favor of the slow electronic (double fragmentation) predissociation, which is enhanced by several orders of magnitude. Based on these theoretical predictions, some hints to experimentalists to confirm their validity are also proposed.Comment: 4 pages, 3 figure

Facilitating the selection of raw materials: Evaluation of the effects of TCF and ECF bleaching sequences on different wood and non-wood pulps

Properties of cellulosic raw materials are known to vary widely among different sources. The interest in the usage of non-conventional fibers makes necessary a better knowledge of the peculiarities of each source and their behavior under different bleaching processes. ECF and TCF bleached pulps (ISO brightness≥ 82%) from eucalyptus, flax and sisal as well as cotton linters were analyzed. Eucalyptus showed the highest zero-span tensile strength (1.1-1.2 N.m/g), higher than that of sisal (0.85-0.95 N.m/g) and flax (0.7-0.8 N.m/g) which were also found to be linearly correlated to their viscosity regardless of the cellulose source. Sisal and eucalyptus showed the largest hemicelluloses content (≈13-16 %) while cotton linters appeared as a high-cellulose content (97.7 %)source for high-quality fibers. ECF and TCF bleaching processes produced different effects on fibers, as the latter showed a slightly lower quality than the former, difference that may not be significant if the great environmental benefit of TCF bleaching is considered. Finally, fiber surface was examined using SEM microscopy for a more complete assessment of raw materials

Effect of realistic multicomponent diesel surrogates on predicted in-nozzle flow and cavitation

In-nozzle flow dominates primary break-up characteristics and therefore the combustion efficiency. However, predictive methods of the internal nozzle flow and its link with the spray characteristics have traditionally used constant fuel properties, which may lead to large inaccuracies. Surprisingly enough, neither the effects of using realistic surrogates have been closely examined. In this work, the fuel property variation as function of pressure and temperature of three diesel surrogates are modelled using the PC-SAFT state-of-the-art EoS; these include n-dodecane and two mixtures comprising four and eight components, named V0 and V1 respectively, based on a grade no. 2 diesel emissions-certification fuel. Then, the surrogates used in simulations for a common rail 5-hole tip injector. The needle is assumed to be still at a lift of 105µm, similar to that used for pilot injections. The injector operating pressure is 180MPa and the collector back pressure is 5MPa. Heat effects are omitted and no turbulence model is used. The bulk fluid is considered to be a single phase whose density varies according to a barotropic-like scheme, following an isentropic line. Results show that the mixture surrogates V0 and V1 have a greater vapour pressure than that of n-dodecane, although they are significantly heavier both in density and viscosity. Predicted cavitation clouds occupied a ∼14% larger volume for V1 than that for n-dodecane. Slight differences were observed on mass flux, where V1 gave an increase of ∼7% with respect to n-dodecane. Interestingly, the amount of vaporised components which appear simultaneously in the two mixtures were not the same, which may show that there exists an interaction between the components during the vaporisation process. Despite its exploratory nature, this study offers some insight for the first time into the use of complex EoS and surrogate mixtures, which may be worth to capture the particular properties of diesel fuel during high pressure injections

Supercritical and transcritical real-fluid mixing using the PC-SAFT EOS

A numerical framework has been developed to simulate the mixing of supercritical and transcritical fluids using an equation of state based on statistical associating fluid theory. In a Diesel engine the liquid fuel is injected into supercritical air. After the injection, the Diesel is heated over its critical temperature reaching a supercritical state. Modelling real-fluid effects is critical in order to properly characterize the air/fuel mixing in the combustion chamber. By using the PC-SAFT EoS (Perturbed Chain Statistical Association Fluid Theory Equation of State) real fluids effects can be taken into account in a CFD simulation. The PC-SAFT EoS shows best results than cubic EoS computing liquid density, compressibility, speed of sound, vapor pressures and density derivatives. Unlike cubic EoS, this model accounts for the shape and size of the molecules. Gas, liquid, supercritical and vapor-liquid equilibrium states can be simulated. PT FLASH (Isothermal Multiphase Flash Calculation) is applied to compute the phase diagram used by the code. Shock tube problems were conducted in a wide range of pressures and densities using n-dodecane to show the capability of the developed algorithm. The results were compared with the solution of an exact Riemann solver which has the PC-SAFT EoS implemented showing a high degree of agreement. In addition, a two-dimensional simulation of supercritical nitrogen jet mixing was carried out to check the multidimensional capability of the code

Vibrational effects in the quantum dynamics of the H + D_2^+ charge transfer reaction

The H + D_2^+(v=0,1 and 2) charge transfer reaction is studied using an accurate wave packet method, using recently proposed coupled diabatic potential energy surfaces. The state-to-state cross section is obtained for three different channels: non-reactive charge transfer, reactive charge transfer, and exchange reaction. The three processes proceed via the electronic transition from the first excited to the ground electronic state. The cross section for the three processes increases with the initial vibrational excitation. The non-reactive charge transfer process is the dominant channel, whose branching ratio increases with collision energy, and it compares well with experimental measurements at collision energies around 0.5 eV. For lower energies the experimental cross section is considerably higher, suggesting that it corresponds to higher vibrational excitation of D_2^+(v) reactants. Further experimental studies of this reaction and isotopic variants are needed, where conditions are controlled to obtain a better analysis of the vibrational effects of the D_2^+ reagents.Comment: 15 pages, 7 figure

High pressure/high temperature multiphase simulations of dodecane injection to nitrogen: Application on ECN Spray-A

The present work investigates the complex phenomena associated with pressure/high temperature dodecane injection for the Engine Combustion Network (ECN) Spray-A case, employing more elaborate thermodynamic closures, to avoid well known deficiencies concerning density and speed of sound prediction using traditional cubic models. A tabulated thermodynamic approach is proposed here, based on log10(p)-T tables, providing very high accuracy across a large range of pressures, spanning from 0 to 2500 bar, with only a small number of interpolation points. The tabulation approach is directly extensible to any thermodynamic model, existing or to be developed in the future. Here NIST REFPROP properties are used, combined with PC-SAFT Vapor-Liquid-Equilibrium to identify the liquid in mixtures penetration, hence avoiding the use of an arbitrary threshold for mass fraction. Identified liquid and vapour penetration are compared against experimental data from the ECN database showing a good agreement, within approximately 3–8% for axial penetration of liquid, 2% for vapor axial penetration and within experimental uncertainty for radial distribution of mass fraction. Analysis of the vortex evolution indicates that driving mechanisms behind the jet break-up are vortex tilting/stretching, then baroclinic torque, leading to Rayleigh-Taylor instabilities, closely followed by vortex dilation and finally viscous effects

The chemistry of H2NC in the interstellar medium and the role of the C + NH3 reaction

We carried out an observational search for the recently discovered molecule H2NC, and its more stable isomer H2CN, toward eight cold dense clouds (L1544, L134N, TMC-2, Lupus-1A, L1489, TMC-1 NH3, L1498, and L1641N) and two diffuse clouds (B0415+379 and B0355+508) in an attempt to constrain its abundance in different types of interstellar regions and shed light on its formation mechanism. We detected H2NC in most of the cold dense clouds targeted, 7 out of 8, while H2CN was only detected in 5 out of 8 clouds. The column densities derived for both H2NC and H2CN are in the range 1e11-1e12 cm-2 and the abundance ratio H2NC/H2CN varies between 0.51 and >2.7. The metastable isomer H2NC is therefore widespread in cold dense clouds where it is present with an abundance similar to that of H2CN. We did not detect either H2NC or H2CN in any of the two diffuse clouds targeted, which does not allow to shed light on how the chemistry of H2NC and H2CN varies between dense and diffuse clouds. We found that the column density of H2NC is correlated with that of NH3, which strongly suggests that these two molecules are chemically linked, most likely ammonia being a precursor of H2NC through the C + NH3 reaction. We performed electronic structure and statistical calculations which show that both H2CN and H2NC can be formed in the C + NH3 reaction through two different channels involving two different transition states which lie very close in energy. The predicted product branching ratio H2NC/H2CN is very method dependent but values between 0.5 and 0.8 are the most likely ones. Therefore, both the astronomical observations and the theoretical calculations support that the reaction C + NH3 is the main source of H2NC in interstellar clouds.Comment: Accepted for publication in A&

Quantum Zeno effect: Quantum shuffling and Markovianity

The behavior displayed by a quantum system when it is perturbed by a series of von Neumann measurements along time is analyzed. Because of the similarity between this general process with giving a deck of playing cards a shuffle, here it is referred to as quantum shuffling, showing that the quantum Zeno and anti-Zeno effects emerge naturally as two time limits. Within this framework, a connection between the gradual transition from anti-Zeno to Zeno behavior and the appearance of an underlying Markovian dynamics is found. Accordingly, although a priori it might result counterintuitive, the quantum Zeno effect corresponds to a dynamical regime where any trace of knowledge on how the unperturbed system should evolve initially is wiped out (very rapid shuffling). This would explain why the system apparently does not evolve or decay for a relatively long time, although it eventually undergoes an exponential decay. By means of a simple working model, conditions characterizing the shuffling dynamics have been determined, which can be of help to understand and to devise quantum control mechanisms in a number of processes from the atomic, molecular and optical physics.Comment: 12 pages, 2 figure

Exomer complex regulates protein traffic at the TGN through differential interactions with cargos and clathrin adaptor complexes

[EN] Protein sorting at the trans-Golgi network (TGN) usually requires the assistance of cargo adaptors. However, it remains to be examined how the same complex can mediate both the export and retention of different proteins or how sorting complexes interact among themselves. In Saccharomyces cerevisiae, the exomer complex is involved in the polarized transport of some proteins from the TGN to the plasma membrane (PM). Intriguingly, exomer and its cargos also show a sort of functional relationship with TGN clathrin adaptors that is still unsolved. Here, using a wide range of techniques, including time-lapse and BIFC microscopy, we describe new molecular implications of the exomer complex in protein sorting and address its different layers of functional interaction with clathrin adaptor complexes. Exomer mutants show impaired amino acid uptake because it facilitates not only the polarized delivery of amino acid permeases to the PM but also participates in their endosomal traffic. We propose a model for exomer where it modulates the recruitment of TGN clathrin adaptors directly or indirectly through the Arf1 function. Moreover, we describe an in vivo competitive relationship between the exomer and AP-1 complexes for the model cargo Chs3. These results highlight a broad role for exomer in regulating protein sorting at the TGN that is complementary to its role as cargo adaptor and present a model to understand the complexity of TGN protein sorting.Ministerio de Economía, Industria y Competitividad, Gobierno de España (Ministeri d'Economia, Indústria i Competitivitat), Grant/Award Number: CICYT/FEDER BFU2017-84508-P; Consejería de Educación, Junta de Castilla y León (Ministry of Education, Government of Castile-Leon), Grant/Award Number: SA116G19; Ministerio de Economía, Industria y Competitividad, Gobierno de España (Ministeri d'Economia, Indústria i Competitivitat), Grant/Award Number: RTC-2017-6468-2-AR; Ministerio de Economía, Industria y Competitividad, Gobierno de España (Ministeri d'Economia, Indústria i Competitivitat), Grant/Award Number: BIO2016-77776-P; Foundation for the National Institutes of Health (FNIH), Grant/Award Number: R01 GM092741Anton-Plagaro, C.; Sánchez, N.; Valle, R.; Mulet, JM.; Duncan, MC.; Roncero, C. (2021). Exomer complex regulates protein traffic at the TGN through differential interactions with cargos and clathrin adaptor complexes. The FASEB Journal. 35(6):1-26. https://doi.org/10.1096/fj.202002610R12635