Gas Phase Research Articles

Kinetics of Iron Collector Leaching in HCl and HF Media

Automotive catalysts containing Platinum Group Metals (PGMs) are valuable secondary raw materials for refineries. Hydrometallurgical processing of catalysts is ineffective due to the low PGMs content—0.15–0.3%. Therefore, such raw materials are melted into an iron collector containing 1.5–5% PGMs. However, when leaching a collector containing 10–20% Si in both HCl and H2SO4, the recovery of PGMs does not exceed 40%. The latter indicates incomplete destroying of the PGM-encapsulating ferrosilicon matrix. To completely destroy the ferrosilicon matrix, it is proposed to carry out the leaching process in a mixture of HCl and HF. In this case, the extraction of Fe into solution and Si into the gas phase (in the form of SiF4) exceeds 90%. This should be sufficient to completely destroy the ferrosilicon matrix and release PGMs. The current work presents the results of studies of the leaching kinetics of the iron collector containing ferrosilicon in a mixture of HCl and HF using the Shrinking Core Model (SCM). It was found that the greatest positive effect on Fe extraction into solution is exerted by HCl concentration and temperature, while Si release into the gas phase is only influenced by HF concentration. In addition, during the destroying of ferrosilicon, FeF2 is formed and deposited on the surface of the material in the form of thin-film conglomerates. This leads to diffusion difficulties and a gradual decrease in the intensity of the iron collector leaching 30 min after the start of process. After 120 min, there may be a decrease in Fe recovery into solution.

Influence of Water Vapor and Local Gas Velocity on the Oxidation Kinetics of In625 at 900 °C: Experimental Study and CFD Gas Phase Simulation

AbstractThe effect of water vapor content on the oxidation behavior of In625 at 900 °C in synthetic air was reported. The higher the water vapor content, the greater the oxidation and volatilization rates were. Increasing the water vapor content led to an increase in the proportion of spinel and rutile-type oxides in the oxide scale compared to chromia, and the proportion of Al-rich oxides within the alloy. A kp-kv mass variation model was used to quantify the experimental results, and Fluent Ansys® CFD simulations of the gas phase were used to predict volatilization rates. CFD simulations were used to calculate local gas velocity, temperature and composition along with local volatilization rates at each point on the sample surface. It was possible to explain not only the variations in volatilization between upstream and downstream samples, but also the increased volatilization at sample corners. For longer durations, it was shown experimentally that the rate of volatilization decreases. This was explained by the enrichment of the oxide scale with spinel and rutile-type oxides.

Investigation on growth rate and quality of diamond materials in MPCVD system

Abstract In the paper, experiments of diamond growth with varied parameters are conducted in the MPCVD system. The growth mechanism of the diamond is analysed based on the phase diagram. The results show that the growth rate and the crystalline quality of the diamond are influenced by the gas phase and chamber pressure. The oxygen can help to improve the crystalline quality of the diamond, while to decrease the growth rate. The methane concentration and the chamber pressure are also key parameters to influence the quality and the growth rate of the diamond. The nitrogen concentration can contribute to the growth of the diamond, and the thermal conductivity is influenced at the same time. The grown diamond substrate can be used as thermal conductor in power devices with promising thermal conductivity.

Oil Distribution around Ball–Raceway Local Contact Region in Under-Race Lubrication of Ball Bearing

The distribution of oil and gas phases around ball–raceway local regions is an important basis and foundation for determining whether a bearing is sufficiently lubricated. To obtain the oil phase distribution law in the inner raceway–ball contact local region (IBCR) and outer raceway–ball contact local region (OBCR) of the ball bearing with under-race lubrication, the numerical simulation method is used. The effects of bearing rotation speed, oil flow rate, oil viscosity, and oil density on these two regions are studied. The results indicate that the oil phase exhibited significant periodic changes in both time and space. Compared with that in the IBCR, the oil phase distribution in the OBCR is more uniform. Increasing the bearing rotation speed and reducing the oil flow rate made the IBCR and OBCR more uniform. Changing the oil viscosity only alters the distribution pattern of the OBCR. The oil density may not affect the fluid flow state or the oil phase distribution in the bearing.

Analyzing Foam Injection Dynamics in Porous Media: A Combined Computational and Experimental Approach

The study of foam injection dynamics into porous media holds numerous applications, with its primary use being the optimization of the oil extraction process. Additionally, it finds utility in various other domains, including soil decontamination techniques. This study focuses on evaluating foam injection through low-cost experiments and computational models. The model integrates a classic two-phase immiscible fluid flow in a porous media framework, augmented by a mobility reduction factor to simulate foam’s impact on gas phase mobility. Simple experiments were conducted to assess water displacement using both gas and gas-foam injection methods. Results revealed that while gas injection tends to form preferential paths rapidly, leading to gas disruption, foam injection generates a more compact front, enhancing sweep efficiency by mitigating preferential path formation. The computational model successfully reproduced the experimental findings qualitatively. This research introduces a cost-effective experiment suitable for didactic purposes, illustrating complex concepts and underscoring the complementary nature of experimental and computational methodologies in advancing engineering techniques.

Sensitivity Matrix Update Method for Electrical Resistance Tomography Based on Error-Constrained Cross Fusion Residual Attention Network

Abstract Electrical resistance tomography (ERT) is an imaging technique of conductivity distribution. The image reconstruction algorithm based on the empty field sensitivity matrix is widely used because it provides an approximate solution to the complex ERT inverse problems. However, due to the soft field effect, the sensitivity matrix changes with the media distribution, leading to significant errors in image reconstruction. To address this issue, an error-constrained deep learning scheme for bubble flow, namely cross fusion residual attention network (CFRA-Net) is designed to update the sensitivity matrix during gas-liquid-solid fluidized bed operation. CFRA-Net employs a multi-head self-attention mechanism to enhance bubble features in boundary measurements, a multilevel cross fusion module to fuse empty field strength and boundary measurement information, and a novel serial-channel residual spatial attention block to boost the feature extraction capability of the model. A weighted loss function is designed to give more weight to the gas phase distribution region. Additionally, this paper establishes a dataset for gas-liquid-solid three-phase flow, considering background field conductivity variations. Validation and reliability of the proposed method are assessed through ablation, comparison, and noise experiments. The experimental results demonstrate that CFRA-Net achieves rapid updates of the sensitivity matrix, high imaging accuracy, and robust noise immunity.

Studies of Phase Transformation Kinetics in the System of Nanocrystalline Iron/Ammonia/Hydrogen at the Temperature of 350 °C by Means of Magnetic Permeability In Situ Measurement

The kinetics of phase transformations in the nitriding process α-Fe → γ’-Fe4N → ε-Fe3-2N of the pre-reduced iron ammonia synthesis catalyst was investigated under in situ conditions (atmospheric pressure, 350 °C) by measuring changes of mass, gas phase composition, and magnetic permeability in a differential tubular reactor. The iron nanocrystallite size distribution according to their specific active surface areas was measured, and it was found that the catalyst is bimodal as the sum of two Gaussian distributions, also differing in the value of the relative magnetic permeability. Relative magnetic permeability of small α-Fe crystals in relation to large crystals is higher by 0.02. In the area of α → γ’ transformation, the magnetic permeability dependencies change, proving the existence of two mechanisms of the α-Fe structure change in the α-Fe → γ’-Fe4N transformation. In the first area, a solution of α-Fe (N) is formed with a continuous and insignificant change of the crystal lattice parameters of the iron lattice. In the second area, there is a step, oscillatory change in the parameters of the iron crystal lattice in FexN (x = 0.15, 0.20, 0.25 mol/mol). In the range of γ’-Fe4N → ε-Fe3-2N transformation, a solution is formed, with nitrogen concentration varying from 0.25–0.45 mol/mol. During the final stage of the nitriding process, at a constant value of the relative magnetic permeability, only the concentration of nitrogen in the solution εr increases. The rate of the phenomenon studied is limited by a diffusion rate through the top layer of atoms on the surface of iron nanocrystallite. The estimated value of the nitrogen diffusion coefficient varied exponentially with the degree of nitriding. In the area of the solution, the diffusion coefficient is approximately constant and amounts to 5 nm2/s. In the area of oscillatory changes, the average diffusion coefficient changes in the range of 3–11 nm2/s, and is inversely proportional to the nitrogen content degree. The advantage of the research method proposed in this paper is the possibility of simultaneously recording, under reaction conditions, changes in the values of several process parameters necessary to describe the process. The research results obtained in this way can be used to develop such fields of knowledge as heterogeneous catalysis, materials engineering, sensorics, etc.

Broadband THz Wave Generation and Detection in Organic Crystal PNPA at MHz Repetition Rates

AbstractOrganic nonlinear optical (NLO) crystals have emerged as efficient room‐temperature emitters of broadband THz radiation with high electric field strengths. Although initially confined to high‐pulse‐energy excitation in the millijoule range with kHz rates, recent efforts have focused on tailoring the physical properties of organic NLO materials for compatibility with popular MHz‐rate telecommunication wavelength lasers emitting nanojoule energy pulses. This is motivated by the large potential of such crystals for more portable and user‐safe spectroscopic systems, additionally complemented by their room‐temperature field‐sensitive THz detection capabilities. In this work, the MHz‐rate operation of the organic crystal PNPA ((E)‐4‐((4‐nitrobenzylidene)amino)‐N‐phenylaniline), which was recently discovered through data mining algorithms and reported to surpass the conversion efficiency of rivaling NLO crystals at 1 kHz repetition rate is demonstrated. Using a compact 200 mW Er:fiber laser producing 18 fs pulses at 50 MHz repetition rate, the THz field generation and detection capabilities of PNPA via performing gas phase spectroscopy in the 1.3–8.5 THz range are demonstrated. A dynamic range of 40 dB over 3.6 s and 70 dB over 2 h is obtained. The work extends the family of organic crystals compatible with telecommunication‐wavelength excitation using nJ pulses for spectroscopy beyond 5 THz.

Conformational Landscapes of 2,3-, 2,4-, 2,5-, and 2,6-Difluorobenzaldehyde Unveiled by Rotational Spectroscopy.

We report the coexistence of anti-conformers and energetically unfavorable syn-conformers of 2,3-, 2,4-, 2,5-, and 2,6-difluorobenzaldehyde in the gas phase using broadband chirped-pulse Fourier transform microwave (CP-FTMW) spectroscopy. The rotational spectra of monosubstituted 13C isotopologues of the anti-conformers have also been assigned in natural abundance, which were used to derive their vibrationally averaged geometries and semi-experimental equilibrium structures. The energy differences between anti- and syn-conformations are estimated to be 10.9, 11.3, and 12.9 kJ/mol for 2,3-, 2,4-, and 2,5-difluorobenzaldehyde, respectively, at the theoretical level of DLPNO-CCSD(T)/def2-TZVP. Despite the steric repulsion caused by the close proximity between the oxygen atom of the aldehyde group and the ortho-substituted fluorine atom, our experimental results indicate the planarity of the syn-conformations. The frequencies of the large amplitude torsion between the phenyl and aldehyde groups have been estimated by experimental inertial defects, which agree with theoretical calculation results.

An efficient product design tool for aftertreatment system

A numerical simulation technique based on the conservation of mass and energy in the gas phase has been developed to optimize the aftertreatment system with the lowest costs. Both oxygen storage capacity model and catalyst deterioration model have been integrated into the three-way catalyst performance model. Applications have been discussed, including XY-L 1.5L I3 gasoline turbocharged direct injection (GTDI) production hybrid vehicle, BY-L 1.5L I4 GTDI hybrid vehicle, XY-L (overseas version) 1.5L I4 GTDI hybrid vehicle, and G-L7 1.5L I4 GTDI hybrid vehicle. Vehicle tests in support of the proposed model have been described. The developed model covers the complete range of the cold start, high temperature and volume flow conditions. To optimize a three-way catalyst performance, this work simulated the effect of air fuel ratio, space velocity, temperature, biasing adjustment on the catalyst efficiency. The simulations presented the technique’s capability of well predicting emissions on fresh and full useful life aged aftertreatment systems, respectively, and carried out under transient conditions. The investigation indicated that excess fueling was used upon engine start to heat the catalyst up to its full operating temperature of greater than 350°C. The model results prompted a redesign of the I3 and I4 1.5L GTDI China 6b, Euro VId and Tier 3/SULEV30 exhaust systems over the world light vehicle test procedure (WLTP) and federal test procedure (FTP) cycles, respectively, for example, the model suggested that the latest design for the SULEV30 aftertreatment system on XY-L (overseas version) 1.5L I4 GTDI hybrid vehicle with the revised calibrations in the areas of cold-start and closed-loop fuel treated emissions of NMOG, NOx, and CO to the 70% of the SULEV30 standards with a $64 cost reduction relative to the baseline.

Rapid Detection of Trace Organic Amines in Seawater: An Innovative Approach Using Photoelectron-Induced Chemical Ionization TOFMS with Online Derivatization and Dynamic Purging-Release Techniques.

Organic amines (OAs) have gained substantial interest in atmospheric chemistry due to their distinctive acid-base neutralization characteristics for secondary organic aerosols and new particle formation. To address the need for sensitive and online analysis of OAs, including dimethylamine (DMA), diethylamine (DEA), trimethylamine (TMA), and triethylamine (TEA), in seawater, a home-built photoelectron-induced chemical ionization TOFMS, coupled with online derivatization and dynamic purge-release apparatus, has been developed. Sodium hypochlorite is used to derivatize high-solubility DMA and DEA, substituting hydrogen atoms with chlorine atoms to obtain more volatile derivatives, [DMA-H + Cl] and [DEA-H + Cl]. Sodium carbonate is used to reduce the solubility of the OAs in solution to enhance detection sensitivity. Microbubbles generated from 250 to 300 mL/min of zero air at the gas-liquid interface efficiently transfer dissolved OAs into the gas phase. Water vapor in the purged gas is ionized by photoelectrons to form (H2O)n·H+, which ionizes OAs and their derivatives to produce characteristic ions [OAs + H]+ or [OAs-H + Cl]·H+ characteristic ion. After optimizing the experimental conditions, the limits of quantification (S/N = 10) of the four OAs including DMA, DEA, TMA, and TEA can be as low as 1.1 0.68, 0.85, and 0.49 nmol/L, respectively within a 5 min analysis time, using only 5 mL of seawater sample. This method enhances sensitivity by over 5-fold and reduces analysis time to 21.7%, respectively, compared with conventional methods. Subsequently, this method was successfully applied to quantify 15 seawater samples from 5 typical marine environments, which demonstrates its practicability and reliability for analysis of trace amines in seawater.

Digging Its Own Site: Linear Coordination Stabilizes a Pt1/Fe2O3 Single-Atom Catalyst.

Determining the local coordination of the active site is a prerequisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powder-based systems and much emphasis is placed on density functional theory computations based on idealized low-index surfaces of the support. In this work, we investigate how Pt atoms bind to the (11̅02) facet of α-Fe2O3; a common support material in SACs. Using a combination of scanning tunneling microscopy, X-ray photoelectron spectroscopy, and an extensive computational evolutionary search, we find that Pt atoms significantly reconfigure the support lattice to facilitate a pseudolinear coordination to surface oxygen atoms. Despite breaking three surface Fe-O bonds, this geometry is favored by 0.84 eV over the best configuration involving an unperturbed support. We suggest that the linear O-Pt-O configuration is common in reactive Pt-based SAC systems because it balances thermal stability with the ability to adsorb reactants from the gas phase. Moreover, we conclude that extensive structural searches are necessary to determine realistic active site geometries in single-atom catalysis.

Synergy Effect of High K-Low Ca-High Si Biomass Ash Model System on Syngas Production and Reactivity Characteristics during Petroleum Coke Steam Gasification

The synergy effect of high K-low Ca-high Si biomass ash-based model system (BAMS) on the synthesis gas output and reaction characteristics of petroleum coke (PC) steam gasification process was studied using three biomass ash (BA) components, KCl, SiO2, and CaCO3, which were used as the model compounds. In the ternary model system, the steam gasification experiment of PC was conducted using a fixed bed reactor and gas phase chromatography. The synergistic effects of binary and ternary components in the ternary model system on the gasification of PC were obtained. These investigations were based on the data from the gas analysis and examined the gasification reaction process, syngas release behavior, and reaction characteristics. This study examined the effects of binary and ternary components in the ternary model system on the evolution of semi-char structure during PC gasification. This correlation revealed the synergistic effect of the model system on PC gasification. Scanning electron microscope (SEM) and Raman spectroscopy were used to characterize the structure and surface microstructure of the gasification semi-char. The results showed that the yields of different gases in the ternary model system were in H2 > CO > CO2. Compared with single PC gasification, the yields of H2, CO, syngas, and carbon conversion were increased by 29.42 mmol/g, 20.40 mmol/g, 56.68 mmol/g, and 0.35, respectively. All other components in the ternary model system with high K-low Ca-high Si demonstrated catalytic effect, except for SiO2 and the Ca-Si system, which showed inhibitory effects on syngas release and reaction features. Integrating SEM and Raman spectroscopic analyses, it was elucidated that CaCO3 and KCl diminished the degree of graphitization in semi-char through interactions with the carbonaceous matrix. This phenomenon facilitated the gasification process and exhibited a synergistic effect. Secondly, SiO2 will react with CaCO3 and KCl, producing inert silicates and inactivating these compounds, leading to the decline of catalysis.

Unveiling the Spectroscopy of Complex Organic Radicals by Exploiting Faraday Rotation at (Sub-)millimeter Wavelengths. Illustration with the Acetonyl Radical.

Radical species constitute the main reactants of numerous chemical reaction networks occurring in diverse environments. Rotationally resolved laboratory data, essential to undertake the detection of these highly reactive species, remain difficult to obtain using conventional high-resolution spectroscopy techniques. In the present work, we exploit a new experimental setup based on the Faraday rotation detection technique which allows us to study the gas phase spectra of relatively large radicals, such as dehydrogenated complex organic molecules (COMs). We recorded 2086 pure rotational transitions of the acetonyl radical (CH3COCH2) in the 150-450 GHz range, for which no rotational information was previously available. The radical exhibits relatively complex couplings of angular momenta, involving the overall rotation angular momentum, the spin of the unpaired electron, and two large amplitude motions. The data set has been fit using a semirigid Hamiltonian and shows the need for the development of specific theoretical models.

Computational study of the supramolecular complexation of azocompounds with cucurbit[7]uril: effects on the production and release of free radicals.

An inclusion complex between 2,2'-azobis(2-methylpropionamidine) dihydrochloride (AAPH), a widely employed azocompound, and cucurbit[7]util (CB[7]), has shown an increased yield of radicals derived from the homolytic cleavage of the azo bond. Aimed to get insights about the formation of complexes and their effect on the yield of radicals production, complexes of CB[7] with seven azocompounds were studied by computational methods. Molecular electrostatic surfaces and structural analysis showed that the inclusion of symmetrical azocompounds inside of CB[7] depends mainly on the charge density and position of the functional groups at the main chain of the azoderivative. Analysis of non-covalent interactions and thermodynamic outcomes revealed that positively charged azocompounds with amidinium or imidazolium groups presented strong favorable interactions (multiple hydrogen bonds) with the oxygens of CB[7] portals. Additionally, carbon-centered radicals generated from the complexes (azocompounds@CB[7]) were corroborated using the electron localization function (ELF). Results evidenced that the strength of the interactions and the level of inclusion (partial or complete) between the azocompound and CB[7] determined the final orientation of the radicals (located out- or inside of the CB[7] cavity). Obtained results could be employed to design new supramolecular systems based on the properties of azocomplound@CB[7] complexes for new scientific or industrial applications. First-principles calculations at B3LYP-D3BJ/6-311g(d,p) level theory in the gas phase and in solvent (PCM, water) were performed in Gaussian 16 software package. The dispersion energy correction was included through the Grimme's dispersion with Becke-Johnson damping D3(BJ). Thermodynamical data and the minimum character of all structures were obtained from vibrational frequency calculations. NBO, Multiwfn, Chemcraft, and NCIPLOT software were used to perform population analysis, analyze outcomes, visualize data, and display non-covalent interactions respectively.

Phenomenological Study of the Atomization Process in Pre‐Filming Nozzles Typically Used for Steel Atomization

Liquid steel atomization using close‐coupled nozzles is highly dependent on the relationship between momentum flux ratio, gas–liquid ratio, aspiration pressure, and operating pressure of inert gases. A strong correlation between these parameters and the final powder must be assumed. Understanding these parameters, their influence on the process, and their interactions with each other is indispensable for efficient powder production. In particular, the industrial application of close‐coupled atomization nozzles, which develop a thin pre‐film on the nozzle tip, is not yet fully understood. A model experiment is presented to investigate interactions between the flow conditions of the gaseous and liquid phases, focusing on recirculation phenomena inside the atomization zone. The experiments show the influence of liquid and gas flow conditions on the spray geometry and the liquid core length, as well as the strong dependence of the liquid mass flux on the gas flow. The aspiration pressure below the liquid nozzle is sensitive to gas pressure and has a major influence on the development of the liquid core and the pre‐film, as it increases the liquid mass flux. For practical application, the results confirm an optimal operating point of interacting system parameters, which leads to high‐quality atomization with minimal use of resources.

An influence of electronic structure theory method, thermodynamic and implicit solvation corrections on the organic carbonates conformational and binding energies.

An impact of an electronic structure or force field method, gas-phase thermodynamic correction, and continuum solvation model on organic carbonate clusters (S)n conformational and binding energies is explored. None of the tested force field (GFN-FF, GAFF, MMFF94) and standard semiempirical methods (PM3, AM1, RM1, PM6, PM6-D3, PM6-D3H4, PM7) can reproduce reference RI-SCS-MP2 conformational energies. Tight-binding GFNn-xTB methods provide more realistic conformational energies which are accurate enough to discard the least stable conformers. The effect of thermodynamic correction is moderate and can be ignored if the gas phase conformational stability ranking is a goal. The influence of continuum solvation is stronger, especially if reinforced with the Gibbs free energy thermodynamic correction, and results in the reduced spread of conformational energies. The cluster formation binding energies strongly depend on a particular approach to vibrational thermochemistry with the difference between traditional harmonic and modified scaled rigid - harmonic oscillator approximations reaching 10 kcal mol-1.

Toward Methanol Production by CO2 Hydrogenation beyond Formic Acid Formation.

ConspectusThe Paradigm shift in considering CO2 as an alternative carbon feedstock as opposed to a waste product has recently prompted intense research activities. The implementation of CO2 utilization may be achieved by designing highly efficient catalysts, exploring processes that minimize energy consumption and simplifying product purification and separation. Among possible target products derived from CO2, methanol is highly valuable because it can be used in various chemical feedstocks and as a fuel. Although it is currently produced on a plant scale by heterogeneous catalysis using a Cu/ZnO-based catalyst, a limited theoretical conversion ratio at high reaction temperatures remains an issue. In addition, a catalytic system that can be adjusted to accommodate a variable renewable energy source for the synthesis of methanol is more desirable than current continuous-operation systems, which require a reliable energy supply. Recently, significant progress has been made in the field of homogeneous catalysis, which primarily relies on an indirect route to synthesize methanol via the hydrogenation of carbonate or formate derivatives in the presence of additives and solvents. However, homogeneous catalysis is inappropriate for industrial-scale methanol production because of the inefficient separation and purification processes involved.In this Account, we demonstrate a novel approach for methanol production under mild reaction conditions by CO2 hydrogenation catalyzed by multinuclear iridium complexes under heterogeneous gas-solid phase conditions without any additives and solvents. One of the aims of this Account provides insights for overcoming the barriers for efficient CO2 hydrogenation by focusing on catalyst design, specifically by incorporating varying functionalities into the ligand. The fundamental strategy entails activating hydrogen molecule and enhancing the hydricity of the resulting metal-hydride species, which is based on the following two concepts of catalyst design: (i) Activating a metal-hydride by electronic effects; and (ii) accelerating H2 heterolysis. We have elucidated the mechanism for accelerating H2 heterolysis using a state-of-the-art catalyst that contains an actor-ligand that responds to or participates in catalysis as opposed to a classical spectator-ligand.We have also demonstrated a novel heterogeneous catalysis using a molecular catalyst as a key step for the hydrogenation of CO2 to methanol beyond formic acid formation. The dehydrogenation of formic acid as a reverse reaction of formic acid hydrogenation is strongly favored in acidic aqueous solution. To circumvent the equilibrium limitation, we have envisioned an alternative route that both prevents the liberation of formic acid into the reaction medium, and develops a multinuclear complex to facilitate the transfer of multiple reactive hydrides. The unconventional gas-solid phase catalysis is capable of preventing the liberation of formate species and promoting further hydrogenation of formic acid through multihydride transfer.This novel catalytic system, which is the fusion of a molecular catalyst in heterogeneous catalysis, provides high performance for methanol synthesis through a sophisticated catalyst design and straightforward separation processes. A detailed mechanistic analysis of molecular catalysts in the gas phase would lead to significant progress in the field of Surface Organometallic Chemistry (SOMC).

Advancing Protein Analysis: A Low-Pressure Drift Tube Orbitrap Mass Spectrometer for Ultraviolet Photodissociation-Based Structural Characterization.

Owing to its ability to generate extensive fragmentation of proteins, ultraviolet photodissociation (UVPD) mass spectrometry (MS) has emerged as a versatile ion activation technique for the structural characterization of native proteins and protein complexes. Interpreting these fragmentation patterns provides insight into the secondary and tertiary structures of protein ions. However, the inherent complexity and diversity of proteins often pose challenges in resolving their numerous conformations. To address this limitation, we combined UVPD-MS with drift tube ion mobility, offering potential to acquire conformationally selective MS/MS information. A low-pressure drift tube (LPDT) Orbitrap mass spectrometer equipped with 193 nm UVPD capabilities enables the analysis of protein conformers through the analysis of arrival time distributions (ATDs) of individual fragment ions. ATDs of fragment ions are compared for different backbone cleavage sites of the protein or different precursor charge states to give information about regions of potential folding or elongation. This integrated platform offers promise for advancing our understanding of protein structures in the gas phase.

Thermodynamics of a rotating hadron resonance gas with van der Waals interaction

Studying the thermodynamics of the systems produced in ultra-relativistic heavy-ion collisions is crucial in understanding the QCD phase diagram. Recently, a new avenue has opened regarding the implications of large initial angular momentum and subsequent vorticity in the medium evolution in high-energy collisions. This adds a new type of chemical potential into the partonic and hadronic systems, called the rotational chemical potential. We study the thermodynamics of an interacting hadronic matter under rotation, formed in an ultra-relativistic collision. We introduce attractive and repulsive interactions through the van der Waals equation of state. Thermodynamic properties like the pressure (P), energy density (ε\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\varepsilon $$\\end{document}), entropy density (s), trace anomaly ((ε-3P)/T4\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$(\\varepsilon - 3P)/T^{4}$$\\end{document}), specific heat (cv\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$c_\ extrm{v}$$\\end{document}) and squared speed of sound (cs2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$c_\ extrm{s}^{2}$$\\end{document}) are studied as functions of temperature (T) for zero and finite rotation chemical potential. The conserved charge fluctuations, which can be quantified by their respective susceptibilities, are also studied. The rotational (spin) density corresponding to the rotational chemical potential is explored. In addition, we explore the possible liquid–gas phase transition in the hadron gas with van der Waals interaction in the T – ω\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\omega $$\\end{document} phase space.