Multiscale conceptual design of a scalable and sustainable process to dissolve and regenerate keratin from chicken feathers

A multiscale strategy was used to conceptually design and economically analyze a scalable and sustainable process for dissolving and regenerating keratin from chicken feathers by using a sodium acetate-urea deep eutectic solvent as the reacting media. In this study, the recovery and recycling of the solvent were also considered. Moreover, molecular modeling of the solvent, keratin and its derivatives, property estimation of the corresponding mixtures, and simulation of the different process alternatives proposed, including the equipment sizing, estimation of energy needs, and economic analysis were presented. A quasi-planar cluster governed by H-bond interactions resulted in the most stable configuration of the deep eutectic solvent. Molecular models having molecular weights higher than 1.400 g/mol were created to represent the keratin species, where the most abundant amino acids in the feathers were included and conveniently ordered in the chain. Property estimations performed with the conductor-like screening model-real solvent succeeded in describing the main features of the interactions between the keratin derivatives and the solvents used. The process analysis performed on several alternatives showed that the process is technically and economically viable at the industrial scale, the costs being strongly dependent on the excess of both the solvent used to dissolve keratin and the water added for its regeneration. Several options to improve the process and reduce the costs are discussedEuropeanUnion’s Horizon 2020 Researchand Innovation program undergrant agreement 72326

Integration of COSMO-based methodologies into commercial process simulators: Separation and purification of reuterin

The conceptual design of a new process is developed via computer-aided simulation for separating and purifying reuterin, an antimicrobial substance obtained by bacterial fermentation of glycerol, from its mixture with the nonfermented substrate, the main subproduct of the process (1,3-propanediol) and water. The nondatabank components included in the simulations are created by using the structures derived from quantum mechanical calculations and the properties (molecular weight, normal boiling point, and mass density) estimated by COSMO-RS method. The unknown remainder properties are estimated by the methods and models used by default in Aspen Plus (v7.3). The COSMOSAC property model, also implemented in Aspen Plus, is specified with the molecular volumes and sigma profiles obtained by COSMO-RS. The properties (boiling temperatures, densities, VL equilibria, etc.) predicted for glycerol, 1,3-propanediol, water, and their mixtures by COSMO-based methods agree reasonably well with experimental reported values, whereas those obtained for reuterin derivatives are consistent with the behavior of amphoteric compounds having strong capabilities to interact attractively with hydrogen donor and acceptor groups all together. The process consists of a two-stage distillation operation, the first of which removes the water and the second one separates reuterin as a 99.5 wt %-pure bottom product. The second column operates at low pressure (ca. 40 kPa) to avoid thermal decomposition of reuterin (over 280°C) and guaranties 99.9% recovery of the desired product. Water removing offers different heat integration and energy-saving opportunities considering that condenser pressure of the first column can be increased to ∼15 bar preserving the thermal integrity of the reuterin. Dimensions of the equipments as well as capital and operating costs are evaluate

Techno-economic feasibility of ionic liquids-based CO2 chemical capture processes

A techno-economic assessment of Ionic Liquids (ILs)-based post-combustion, biogas and pre-combustion CO2 chemical capture processes was carried out using Aspen Plus and Aspen Process Economic Analyzer (APEA). This cost estimation procedure is newly integrated to our COSMO-based/Aspen Plus methodology used to design the chemical absorption processes with 90% of CO2 capture. The equipment investment and variable operating cost were analyzed relating to the process operating conditions and the IL performance. The total annualized cost was used as the index to economically evaluate the processes at three CO2 treatment capacities and employing three different ILs: [P2228][CNPyr], [P66614][CNPyr] and [Bmim][acetate]. It benefits from economy of scale as well as it is directly related to both IL enthalpy of reaction and process gap capacity, being [P2228][CNPyr] -which has the most exothermic reaction and highest gap capacity- the solvent achieving the lowest costs. Current results indicate that operating at vacuum pressure to better regenerate the IL entails a remarkable cost penalty. Hence, both capital (CAPEX) and operational expenses (OPEX) could be reduced to achieve a total cost of 81.32 $/tCO2 for [P2228][CNPyr] in post-combustion CO2 capture when regenerating the IL at atmospheric pressure and 121.5 °C. Three IL pricing basis were considered when calculating the solvent cost. A conservative IL scaled up price of 50$/kg only increments around 5% the total annualized cost of the processThe authors are grateful to Ministerio de Economía y Competitividad of Spain (project CTQ2017-89441-R) and Comunidad de Madrid (project P2018/EMT4348) for financial support and Centro de Computación Científica de la Universidad Autónoma de Madrid for computational facilitie

Phonon structure, infra-red and raman spectra of Li2MnO3 by first-principles calculations

The layer-structured monoclinic Li2MnO3 is a key material, mainly due to its role in Li-ion batteries and as a precursor for adsorbent used in lithium recovery from aqueous solutions. In the present work, we used first-principles calculations based on density functional theory (DFT) to study the crystal structure, optical phonon frequencies, infra-red (IR), and Raman active modes and compared the results with experimental data. First, Li2MnO3 powder was synthesized by the hydrothermal method and successively characterized by XRD, TEM, FTIR, and Raman spectroscopy. Secondly, by using Local Density Approximation (LDA), we carried out a DFT study of the crystal structure and electronic properties of Li2MnO3. Finally, we calculated the vibrational properties using Density Functional Perturbation Theory (DFPT). Our results show that simulated IR and Raman spectra agree well with the observed phonon structure. Additionally, the IR and Raman theoretical spectra show similar features compared to the experimental ones. This research is useful in investigations involving the physicochemical characterization of Li2MnO3 materia

An embedding technique to determine ττ backgrounds in proton-proton collision data

An embedding technique is presented to estimate standard model tau tau backgrounds from data with minimal simulation input. In the data, the muons are removed from reconstructed mu mu events and replaced with simulated tau leptons with the same kinematic properties. In this way, a set of hybrid events is obtained that does not rely on simulation except for the decay of the tau leptons. The challenges in describing the underlying event or the production of associated jets in the simulation are avoided. The technique described in this paper was developed for CMS. Its validation and the inherent uncertainties are also discussed. The demonstration of the performance of the technique is based on a sample of proton-proton collisions collected by CMS in 2017 at root s = 13 TeV corresponding to an integrated luminosity of 41.5 fb(-1).Peer reviewe

Measurement of t(t)over-bar normalised multi-differential cross sections in pp collisions at root s=13 TeV, and simultaneous determination of the strong coupling strength, top quark pole mass, and parton distribution functions

Peer reviewe

Measurement of the top quark forward-backward production asymmetry and the anomalous chromoelectric and chromomagnetic moments in pp collisions at √s = 13 TeV

Abstract The parton-level top quark (t) forward-backward asymmetry and the anomalous chromoelectric (d̂ t) and chromomagnetic (μ̂ t) moments have been measured using LHC pp collisions at a center-of-mass energy of 13 TeV, collected in the CMS detector in a data sample corresponding to an integrated luminosity of 35.9 fb−1. The linearized variable AFB(1) is used to approximate the asymmetry. Candidate t t ¯ events decaying to a muon or electron and jets in final states with low and high Lorentz boosts are selected and reconstructed using a fit of the kinematic distributions of the decay products to those expected for t t ¯ final states. The values found for the parameters are AFB(1)=0.048−0.087+0.095(stat)−0.029+0.020(syst),μ̂t=−0.024−0.009+0.013(stat)−0.011+0.016(syst), and a limit is placed on the magnitude of | d̂ t| < 0.03 at 95% confidence level. [Figure not available: see fulltext.

Measurement of b jet shapes in proton-proton collisions at root s=5.02 TeV

We present the first study of charged-hadron production associated with jets originating from b quarks in proton-proton collisions at a center-of-mass energy of 5.02 TeV. The data sample used in this study was collected with the CMS detector at the CERN LHC and corresponds to an integrated luminosity of 27.4 pb(-1). To characterize the jet substructure, the differential jet shapes, defined as the normalized transverse momentum distribution of charged hadrons as a function of angular distance from the jet axis, are measured for b jets. In addition to the jet shapes, the per-jet yields of charged particles associated with b jets are also quantified, again as a function of the angular distance with respect to the jet axis. Extracted jet shape and particle yield distributions for b jets are compared with results for inclusive jets, as well as with the predictions from the pythia and herwig++ event generators.Peer reviewe

Search for dark matter in events with a leptoquark and missing transverse momentum in proton-proton collisions at 13 TeV

A search is presented for dark matter in proton-proton collisions at a center-of-mass energy of root s= 13 TeV using events with at least one high transverse momentum (p(T)) muon, at least one high-p(T) jet, and large missing transverse momentum. The data were collected with the CMS detector at the CERN LHC in 2016 and 2017, and correspond to an integrated luminosity of 77.4 fb(-1). In the examined scenario, a pair of scalar leptoquarks is assumed to be produced. One leptoquark decays to a muon and a jet while the other decays to dark matter and low-p(T) standard model particles. The signature for signal events would be significant missing transverse momentum from the dark matter in conjunction with a peak at the leptoquark mass in the invariant mass distribution of the highest p(T) muon and jet. The data are observed to be consistent with the background predicted by the standard model. For the first benchmark scenario considered, dark matter masses up to 500 GeV are excluded for leptoquark masses m(LQ) approximate to 1400 GeV, and up to 300 GeV for m(LQ) approximate to 1500 GeV. For the second benchmark scenario, dark matter masses up to 600 GeV are excluded for m(LQ) approximate to 1400 GeV. (C) 2019 The Author(s). Published by Elsevier B.V.Peer reviewe

Measurement of electroweak WZ boson production and search for new physics in WZ + two jets events in pp collisions at √s=13TeV

A measurement of WZ electroweak (EW) vector boson scattering is presented. The measurement is performed in the leptonic decay modes WZ→ℓνℓ′ℓ′, where ℓ,ℓ′=e,μ. The analysis is based on a data sample of proton-proton collisions at √s=13 TeV at the LHC collected with the CMS detector and corresponding to an integrated luminosity of 35.9 fb−1. The WZ plus two jet production cross section is measured in fiducial regions with enhanced contributions from EW production and found to be consistent with standard model predictions. The EW WZ production in association with two jets is measured with an observed (expected) significance of 2.2 (2.5) standard deviations. Constraints on charged Higgs boson production and on anomalous quartic gauge couplings in terms of dimension-eight effective field theory operators are also presented