Chemically Research Articles

Recovery of rhenium and tungsten from calcium tungstate containing rhenium via hydrochloric acid decomposition

ABSTRACT In view of calcium tungstate containing rhenium generated during the recovery process of tungsten−rhenium alloy waste, rhenium and tungsten were separated by hydrochloric acid decomposition, followed by ion exchange enrichment and evaporation crystallization for rhenium recovery; then, tungsten was recovered by calcining the obtained tungstic acid. The results showed that the leaching efficiency of Re reached 99.76% for HCl concentration of 2.7 mol/L, liquid-to-solid ratio of 26:1, temperature of 80°C, and time of 5 h. The Re mass percentage in tungstic acid product decreased to 0.0005%. After adsorbed by A170 resin and desorbed by 10% ammonium hydroxide, the Re concentration of the leaching solution was enriched from 176.50 mg/L to 4.61 g/L with the enrichment ratio of 26.12; the adsorption and desorption ratios of Re were 80.83% and 96.94%, respectively. The SEM morphology of NH4ReO4 crystals crystallized from the enriched solution was dendritic. The decomposition reaction conforms to shrinking core model, and the activation energy was calculated as 53.46 kJ/mol with internal diffusion and chemical reaction as the rate-controlling step. The submicron spherical-like tungsten trioxide, with average particle size of 195.53 nm-540.10 nm, was obtained by calcining the tungstic acid at 900°C and air atmosphere for 0.5 h−5 h.

Numerical investigation of Williamson fluid in presence of chemical reaction towards a parabolic surface

ABSTRACT Our focus here is on examining the behavior of a boundary layer that regulates the movement of a non-Newtonian fluid undergoing a chemical reaction on a radiative paraboloid surface. This includes studying the fluid’s movement, temperature, and mass transfer. The fluid being studied pertains to the Williamson fluid model, which is described as a type of extended Newtonian fluid. We have considered the effects of Joule heating and dissipation through viscous phenomena based on the rules of heat and mass movement. The equations in the mathematical structure of partial differential equations (PDEs) governing the fluid continue to flow model in the problem. A subsequent evolution of these equations into ODEs by incorporating similarity variables. The velocity field’s schematic behavior is attributable to the magnetic parameter, thickness parameter, and the Weissenberg number, which exhibit velocity profile decline. In this research, both thermal radiation and Eckert number are highlighted, and it is concluded that both of these variables substantially raise the temperature field. We continue to track the concentration-reducing chemical reaction characteristic that remains tracked along with concentration transfer. Furthermore, the study includes a comprehensive presentation of comparative analyses with previously published scholarly works.

A Comparative Theoretical Study of the Atmospheric Chemistry of Dimethyl and Bis(trifluoromethyl) Sulfides.

Dimethyl sulfide (CH3SCH3) is the largest natural source of atmospheric sulfur. Bis(trifluoromethyl) sulfides (CF3SCF3) are one of the perfluorinated thioethers with great interest as the new refrigerant fluid and dielectric replacement gas for the sake of environmental concern. In order to clarify the effect of fluorine substitution, degradation mechanisms and kinetics for the reactions of CH3SCH3 and CF3SCF3 with OH radicals in the atmosphere have been calculated comprehensively in a comparative manner using various high-level ab initio methods. It is revealed that the CH3SCH3 + OH reaction is predominated by addition/elimination and hydrogen abstraction mechanisms. A stable van der Waals complex exists via the long-range S···O interaction with a binding energy 9.1 kcal/mol, which decomposes straightforwardly by the S-C bond rupture. The collisional deactivation of the complex competes with two distinct hydrogen-abstraction paths. Theoretical rate coefficients are in good agreement with the available experimental data. In contrast, CF3SCF3 reacts with OH through the shallow wells (0.7 kcal/mol) to form the less stable tricoordinated S (III) covalent intermediates before the endothermic S-C bond fission. The room-temperature rate coefficient for the CF3SCF3 + OH reaction is 4 orders of magnitude lower than that for the CH3SCH3 + OH reaction. It is demonstrated that the atmospheric loss of CF3SCF3 has been retarded considerably with the lifetime around 300 years. The radiative efficiency is 0.463 W m2- ppb-1 and the global warming potential of CF3SCF3 is predicted to be approximately 14,000, indicative of a new super greenhouse gas. The present theoretical results will stimulate experimental studies of the dramatic impact on the reactivity of thioethers due to fluorination.

Near-Infrared Light Driven Reversible Photoelectrochemical Bioassay by S-Scheme All-Polymer Blends for Acetylcholinesterase Activity Monitoring.

Photoelectrochemical (PEC) biosensing, recognized for its heightened sensitivity, faces limitations in its application for in vivo diagnosis due to the inefficiency of UV-visible light-driven photoactive materials in nontransparent biological samples. In this study, we investigate the potential of an S-scheme all-polymer heterojunction comprising a prototype nonfullerene polymeric acceptor (PYIT) and carbon nitride to develop a near-infrared (NIR) light-driven PEC biosensor for monitoring acetylcholinesterase activity in nontransparent human whole blood. The distinct molecular structure of PYIT enables efficient light absorption in the NIR region, enhancing sensitivity in nontransparent biological samples. The biosensor functions via a proton-dependent conversion mechanism between PYIT-OH and PYIT, leveraging the selective and reversible chemical reactivity of the moieties in backbone, eliminating the need for traditional and intricate integration of a biorecognition unit. Our findings demonstrate a direct correlation between variations in photoelectric performance and acetylcholinesterase concentration, showcasing exceptional sensitivity, selectivity, and reversibility.

Metal–Ligand Cooperation in Dihydrogen Activation by a Cationic Metallogermylene: Enhanced Activity from Tungsten to Molybdenum

Dihydrogen activation by metallogermylenes was investigated experimentally and theoretically. A neutral NHC-coordinated chlorometallogermylene was synthesized and converted to a cationic base-free metallogermylene of molybdenum via chloride abstraction. The cationic molybdogermylene showed enhanced reactivity toward H2 compared to the tungsten analog. The reaction mechanism was investigated by theoretical calculations, which revealed a novel route that proceeds via a new type of metal–ligand cooperative activation between the metal and divalent germanium moiety. The activation energy of this route is much lower than that of the alternative route via an “oxidative addition” type of reaction on the single Ge(II) center, which is generally proposed for organotetrylenes. The features of the frontier orbitals and the origin of the metal effect on the H2 activation are also described.

Design of a microwave-induced atmospheric-pressure plasma source based on cylindrical resonant cavity TM010 mode

Abstract A microwave-induced low-temperature atmospheric-pressure source based on cylindrical resonant cavity TM010 mode was designed. The microwave power was fed into the cavity from a rectangular waveguide on top of it through a coupling hole. A metal pin with adjustable insertion depth was added to the cavity to tune its resonant frequency. The fed waveguide was connected by a sliding short. By tuning the sliding short, the energy transfer efficiency from the waveguide to the cavity was changed. Experiments showed that it could induce an argon discharge in the resonant cavity at atmospheric pressure with as low as 30 W incident wave power without any extra trigger. The plasma length reached 50 mm when the incident wave power was 200 W. By exciting the argon with an extra ignitor in the feeding waveguide, the length of the plasma plume could be extended to 260 mm when the incident wave power was 800 W. The plasma generated by this device was filamentous for both cases. The emission spectrum proved the uniformity of the plasma along its length. This work will be helpful in providing a new alternative microwave plasma device for waste gas treatment or chemical reactions that require plasma catalysis.

Thermal and Flow Characteristics of Alumina Nanofluids in Microfluidic Systems: A Low-Concentration Study

Microfluidic technologies and nanofluids represent a synergistic combination with significant potential for enhancing heat transfer and thermal management applications. This study investigates the thermal and flow characteristics of a 0.001 wt.% alumina (Al₂O₃)-water nanofluid within a custom-designed serpentine microfluidic channel. The nanofluid was prepared and characterized for its thermal conductivity, viscosity, specific heat, and density. Experimental microfluidic studies, supplemented by numerical simulations, were conducted to evaluate the fluid's behavior under controlled conditions. Results indicated a slight increase in thermal conductivity for the Al₂O₃ nanofluid compared to pure water, with increments ranging from 0.16% at 20°C to 0.30% at 80°C, attributed to enhanced Brownian motion of the nanoparticles. Viscosity measurements revealed marginal increases, suggesting minimal impact on fluid flow dynamics. The microfluidic experiments demonstrated a consistent pressure gradient and laminar flow regime, essential for precise control and efficient thermal management. Temperature contours showed effective heat dissipation, with a steady thermal gradient from the inlet to the outlet. The study concludes that low-concentration Al₂O₃ nanofluids can enhance thermal performance in microfluidic systems without significantly affecting flow characteristics, making them suitable for applications requiring efficient heat dissipation, such as electronic cooling and chemical reactions. These findings provide a foundation for future research into higher nanoparticle concentrations and different base fluids, aimed at optimizing the thermal and flow properties of nanofluids in microfluidic environments. The integration of nanofluids with microfluidic technologies holds promise for advancing the performance and reliability of next-generation thermal management systems.

Synthesis and Characterization of Novel Co(III)/Ru(II) Heterobimetallic Complexes as Hypoxia-Activated Iron-Sequestering Anticancer Prodrugs

Heterobimetallic complexes of an ambidentate deferiprone derivative, 3-hydroxy-2-methyl-1-(3-((pyridin-2-ylmethyl)amino)propyl)pyridin-4(1H)-one (PyPropHpH), incorporating an octahedral [Co(4N)]3+ (4N = tris(2-aminoethyl)amine (tren) or tris(2-pyridylmethyl)amine (tpa)) and a half-sandwich type [(η6-p-cym)Ru]2+ (p-cym = p-cymene) entity have been synthesized and characterized by various analytical techniques. The reaction between PyPropHpH and [Co(4N)Cl]Cl2 resulted in the exclusive (O,O) coordination of the ligand to Co(III) yielding [Co(tren)PyPropHp](PF6)2 (1) and [Co(tpa)PyPropHp](PF6)2 (2). This binding mode was further supported by the molecular structure of [Co(tpa)PyPropHp]2(ClO4)3(OH)·6H2O (5) and [Co(tren)PyPropHpH]Cl(PF6)2·2H2O·C2H5OH (6), respectively, obtained via the slow evaporation of the appropriate reaction mixtures and analyzed using X-ray crystallography. Subsequent treatment of 1 or 2 with [Ru(η6-p-cym)Cl2]2 in a one-pot reaction afforded the corresponding heterobimetallic complexes, [Co(tren)PyPropHp(η6-p-cym)RuCl](PF6)3 (3) and [Co(tpa)PyPropHp(η6-p-cym)RuCl](PF6)3 (4), in which the piano-stool Ru core is coordinated by the (N,N) chelating set of the ligand. Cyclic voltammetric measurements revealed that the tpa complexes can be reduced at less negative potentials, suggesting their capability to be bioreductively activated under hypoxia (1% O2). Hypoxia activation of 2 and 4 was demonstrated by cytotoxicity studies on the MCF-7 human breast cancer cell line. PyPropHpH was shown to be a typical iron-chelating anticancer agent, raising the mRNA levels of TfR1, Ndrg1 and p21. Further qRT-PCR studies provided unambiguous evidence for the bioreduction of 2 after 72 h incubation under hypoxia, in which the characteristic gene induction profile caused by the liberated iron-sequestering PyPropHpH was observed.

Trimodal thermal energy storage material for renewable energy applications.

The global aim to move away from fossil fuels requires efficient, inexpensive and sustainable energy storage to fully use renewable energy sources. Thermal energy storage materials1,2 in combination with a Carnot battery3-5 could revolutionize the energy storage sector. However, a lack of stable, inexpensive and energy-dense thermal energy storage materials impedes the advancement of this technology. Here we report the first, to our knowledge, 'trimodal' material that synergistically stores large amounts of thermal energy by integrating three distinct energy storage modes-latent, thermochemical and sensible. The eutectic mixture of boric and succinic acids undergoes a transition at around 150 °C, with a record high reversible thermal energy uptake of 394 ± 5% J g-1. We show that the transition involves melting of the boric acid component, which simultaneously undergoes dehydration into metaboric acid and water that dissolve into the liquid. Being retained in the liquid state allows the metaboric acid to readily rehydrate to re-form boric acid on cooling. Thermal stability is demonstrated over 1,000 heating-cooling cycles. The material is very low cost, environmentally friendly and sustainable. This combination of a solid-liquid phase transition and a chemical reaction demonstrated here opens new pathways in the development of high energy capacity materials.

Improved Method for Methane Pyrolysis Rate Measurement using Molten Metal Catalysts for Turquoise Hydrogen Production

Abstract To develop low-$$\hbox {CO}_2$$ CO 2 emission ferrous metallurgical process, $$\hbox {H}_2$$ H 2 -based ironmaking processes are being actively developed. Several technologies are being developed to provide a sufficient mass of $$\hbox {H}_2$$ H 2 in an environmentally friendly manner. One of such processes is “turquoise” $$\hbox {H}_2$$ H 2 , based on a natural gas pyrolysis such as $$\hbox {CH}_4$$ CH 4 (g) $$\rightarrow $$ → 2$$\hbox {H}_2$$ H 2 (g) + C(s), thereby minimizing $$\hbox {CO}_2$$ CO 2 emission. The reaction could be catalyzed using molten metals in a bubble column reactor. Therefore, the selection of the molten metal catalyst is important for enhancing the reaction efficiency and for minimizing the production cost. In the previous research of the present authors, a new methodology for the pyrolysis rate measurement was introduced by employing an electromagnetic levitation heating of catalytic molten metals followed by quadrupole mass spectrometer (QMS) analysis to assist in the selection of the catalyst metal. However, a potential source of error in this technique was identified. Therefore, two modifications of the methodology are reported in the present study: (1) changing the heating and feed gas supply patterns and (2) gas analysis technique from QMS to Gas Chromatography (GC). Accordingly, the reported pyrolysis rate of pure In, Ga, Bi, Sn, and Cu of the previous study was revised in the present study. It was revealed that Ga and In emitted non-negligible amounts of $$\hbox {H}_2$$ H 2 upon heating, even without the fuel gas ($$\hbox {CH}_4$$ CH 4 ). This was regarded as a noise in the $$\hbox {H}_2$$ H 2 signal measured by GC. On the other hand, Cu, Sn, and Bi did not show the noticeable $$\hbox {H}_2$$ H 2 (noise). The modified method provides $$\hbox {H}_2$$ H 2 production rate by the pyrolysis, by separating the noise in the regime of the chemical reaction control at the surface of the molten metals. $$1^\text {st}$$ 1 st -order reaction was confirmed. Graphical Abstract

The Influence of Selected Parameters of the Mathematical Model on the Simulation Performance of a Municipal Waste-to-Energy Plant Absorber

The primary research aim of this manuscript was to present a simplified absorber model and analyse the simulation results of the absorber model created to which, by design, only water was added and the outlet flue gas temperature was optimal. The obtained simulation results of the simplified absorber model were appropriately compared with the operational results of absorbers operating in professional WtE installations. This study focused on the simulation duration. The primary tool used in the paper is OpenFOAM (v2112). Two solvers were used for the calculations: ReactingParcelFoam and LTSReactingParcelFoam. They ran numerical tests on simplified absorber models. We evaluated the results according to the simulation time. We also examined the difference between the measured and calculated flue gas outlet temperatures. The results will guide further research on the absorber. They will speed up and improve the modelling of chemical processes. The only challenge was to define the chemical reactions and add a calcium molecule to the water droplet model. This work shows that we can simplify the absorber’s geometric model. It kept a low relative error and cuts the compute time. Using a local time step instead of a global one in numerical calculations significantly reduced their run time. It did this without increasing the relative error. The research can help develop complex three-phase flow models in the absorber in the future.

Legendre wavelet based numerical method for the solution of marangoni convective flow of dusty ree-erying fluid over a riga plate with activation energy

AbstractLegendre wavelet based numerical method has been developed for the solution of the system of non-linear differential equations arising in the study of a Marangoni convective flow of dusty Ree-Erying fluid over a Riga plate in Darcy-Forchheimer medium with Soret, Dufour, non-linear radiation, activation energy effects and entropy generation analysis. The proposed method is validated by comparing the solutions of the test problem with the Bernoulli wavelet based numerical method and the exact solution and by comparing the results of the considered dusty fluid problem for some fixed parameters with the previously published results. The effects of various factors on the velocity, thermal, concentration attributes are studied by using the proposed method. It is observed that the Ree-Erying fluid parameter and Marangoni ratio parameter escalates the velocity and declines the temperature and concentration. The opposite behaviour is observed for Deborah number. The concentration declines for higher chemical reaction parameter and improves for activation energy. Both entropy generation and Bejan number escalates for radiation parameter and diffusion parameter. The proposed method is reliable, fast computable and powerful tool to solve the differential equations.

Highly enhanced reactivity of HCl on the Ag/Au(111) alloy surface via rotational quantum state excitation.

Rotational excitations of reactants are often considered to have little impact on chemical reactivity compared to the excitations of vibrational modes and translational motion. Here, we reveal a significant influence of the rotational excitation of HCl on its dissociation on an Ag/Au(111) alloy surface. This finding is based on six-dimensional time-dependent wave packet calculations performed on an accurately fitted machine learning potential energy surface. Rotational energy is found to be 90 times more effective in driving the reaction than an equivalent amount of translational energy. The reactivity of HCl on Ag/Au(111) is diminished due to a charge transfer effect, which induces a strongly non-monotonic dependence of the minimum energy path on molecular orientation, resulting in the HCl molecule deviating from the minimum barrier. We identify and detail two underlying mechanisms by which rotationally excited HCl can overcome the charge transfer effect between Au and Ag atoms, leading to enhanced reactivity and an intriguing rotational-alignment phenomenon. This finding underscores the profound impact that rotational excitations can exert on molecular reactivity, emphasizing a delicate interplay between various forms of molecular energy and their respective contributions to the reaction mechanism.

Series of Novel Integrastatins Analogues: In silico Study of Physicochemical and Bioactivity Parameters

Integrastatins are naturally occurring heterotetracyclic compounds with a broad spectrum of biological activity. A number of new structural analogues of integrastatins 2a-u have been synthesized using a novel one-step method [1], but a systematic theoretical study of their structural features and biological activity has not been realized. This study aimed to in silico investigate physicochemical and bioactivity properties for a series of 21 new synthetic analogues of natural integrastatins. Global chemical reactivity descriptors was assessed using DFT B3LYP 6-311++G(d, p) CPCM (solvent — water) calculations. High ionization potential IP in the range from 5.9 to 7.1 eV and electron affinity EA at the level of 2.1 to 3.2 eV were shown, which together with a sufficiently large energy gap DEgap from 3.8 to 4.6 eV indicates the hard nature of the compounds 2a-u. Antiviral activity and inhibitory potential as CYP2C19 inducers were identified using the PASSOnline resource. According to the results of molecular docking studies Human immunodeficiency virus HIV-1 reverse transcriptase protein (PDB ID: 3V81) and protein of the RNA-dependent RNA polymerase of the SARS-CoV-2 (PDB ID: 7AAP) can serve as a likely biological target for the compounds 2a-u. Potentially high oral efficacy and a promising safety profile for the therapeutic use were showed using ADMETlab 3.0 online portal. Further experimental in vitro and in vivo studies of the pharmaceutical potential of compounds 2a-u is need for more accurate evaluation the assumptions made on the basis of in silico approach.

Numerical Solutions for Radiative MHD Casson Nanofluid Flow with Slip, Heat Source, and Chemical Reactions over a Stretching Surface

MHD Casson nanofluid flow in the presence of viscous dissipation, thermal radiation and chemical reaction past a linear stretching surface is investigated. The problem is subjected to slip boundary conditions. The analysis of heat and mass transfer in the presence of Brownian motion and the thermophoretic diffusion effects are incorporated into heat and mass transfer. Nonlinear partial differential equations model governing the problems are transformed into the dimensionless nonlinear ordinary differential equations via similarity variables, then shooting method with sixth-order Runge- Kutta numerical scheme is used to solve the reduce system of Ordinary Differential Equations (ODE). Maple software is used to perform the simulation. The results are presented graphically and in tabular form and the conclusion is drawn that the flow field and other quantities of physical interest are significantly influenced by these parameters. Comparison between the obtained results and previous works are well in agreement. Numerical values of the local skin-friction, Nusselt number and nanoparticle Sherwood number are computed and analyzed. It is noted that the skin-friction coefficient decreases for the larger values of velocity ratio parameter, slip parameter, and increases with an increasing value of Casson parameter. It is also found that enhancing the chemical reaction parameter leads to decrease in concentration profile

Paclitaxel-induced Hypersensitivity Reaction

Abstract An immunological response that results in an adverse reaction due to a certain drug is known as a hypersensitivity reaction (HSR). Such type of reactions is seen with antineoplastic agents. HSR is commonly seen with one of the chemotherapeutic agents, namely, paclitaxel. Occurrence of such reactions can be suppressed with the administration of premedications (dexamethasone 20 mg intravenous [IV], diphenhydramine 50 mg IV, and famotidine 20 mg IV). Mainly, the paclitaxel consists of paclitaxel IP, polyoxyl 35, castor oil IP (Cremophor ELP), and dehydrated alcohol IP. The mechanism of this reaction is not known exactly, but it is believed that the reaction may be occurring due to paclitaxel itself or its vehicle castor oil IP (Cremophor ELP). Molecules present in Cremophor ELP are found to be similar in structure to certain nonionic block copolymers that activate complement proteins (the proteins involved in various immune processes).

Visualization of Chemical Kinetics Processes and Miniaturization of Chemical Reactions via Dynamic Mixing in Microarray Chips

Visualization of Chemical Kinetics Processes and Miniaturization of Chemical Reactions via Dynamic Mixing in Microarray Chips

Features of the interaction of the combustion front of diluted methane–oxygen mixtures with hollow cylindrical and conical obstacles at low pressures

It was shown that the front of the flame of a well-mixed diluted methane–oxygen mixture at 298 K and 100–300 Torr propagating to the ends of hollow cylindrical and conical obstacles does not form a vortex shedding behind them; however, that instability occurs under the same conditions in the flow of hot products after the obstacles. To find out the reason that vortex shedding is not observed behind the obstacle at flame propagation, but vortex shedding appears in the course of propagation of a reflected stream of hot products, we consider the curved flame front. Let us show that the thermal conductivity should reduce the curvature of the flame and lead to its stabilization. Indeed, the convex areas of the chemical reaction zone in a combustible mixture in relation to the cold ones shall give up more heat than in a flat flame: the heat from these is not only transmitted forward in the direction of flame propagation, but also in the lateral directions. The resulting cooling of the reaction zone will cause the backlog of the areas of the flame that burst forward. The opposite situation will be for concave areas where the temperature rises for the same reasons, reactions rates increase, and they spread forward faster as the flame spreads. Thus, the surface of the curved front of the flame aligns. In other words, the thermal conductivity has a stabilizing effect on the curved flame. This effect is missing in non-reactive gas. The calculations showed that the main observed feature of the flame front propagation against an obstacle in the form of a cylinder is taken into account: vortex shedding is not observed behind the obstacle at flame propagation; the simple consideration was given above. Thus, the qualitative model of compressible non-reactive/reactive Navier–Stokes equations in low Mach number approximation allows obtaining both the mode of the emergence of von Karman instability in chemically inert gas and the absence of the mode for flame propagation.

Online Monitoring of the Processing of Traditional Chinese Medicine by Neutral Desorption Atmospheric Pressure Chemical Ionization Mass Spectrometry.

The pharmacological effects of traditional Chinese medicine (TCM) are closely associated with the processing procedures, which involve a multitude of intricate chemical reactions. Real-time monitoring of the dynamic changes in chemical constituents during TCM processing plays a pivotal role in ensuring quality control of TCM products. Herein, a neutral desorption atmospheric pressure chemical ionization mass spectrometry (ND-APCI-MS) method was developed for online monitoring of the TCM processing. The aerosol generated during the TCM processing was sampled in situ by neutral desorption using N2, followed by online analysis using APCI-MS. Subsequently, orthogonal partial least squares discriminant analysis (OPLS-DA) was employed to analyze the MS data to find the biomarkers associated with the processing. Compared to traditional tissue-based analytical methods, the present method employing aerosols as samples takes advantage of online analysis, nondestructive sampling, and enhanced accuracy. As a conceptual application, the processing of Rehmannia glutinosa was investigated, and several biomarkers associated with the processing were identified. These findings suggest the potential application of ND-APCI-MS for online and in situ monitoring of the processing of TCM.

Heterogeneous reactions in a HFCVD reactor: simulation using a 2D model

In this study, a simulation of the elementary chemical reactions during SiOx film growth in a hot filament chemical vapor deposition (HFCVD) reactor was carried out using a 2D model. For the 2D simulation, the continuity, momentum, heat, and diffusion equations were solved numerically by the software COMSOL Multiphysics based on the finite element method. The model allowed for the simulation of the key parameters of the HFCVD reactor. Also, a thermochemical study of the heterogeneous reaction between the precursors quartz and hydrogen was carried out. The obtained equilibrium constants (Keq) were related to the temperature profile in the deposition zone and used in the proposed simulation. The validation of the model was carried out by measuring the temperature experimentally, where the temperature range on the substrate is 450 to 500 °C for different deposition parameters. In the simulation, the laminar flow of species contributing to the film growth was confirmed, and the simulated concentration profiles of H° and SiO near the filaments and the sources were as expected. H° and SiO are essential species for the subsequent growth of the SiOx films. These SiOx films have interesting properties and embedded nanostructures, which make them excellent dielectric, optoelectronic, and electroacoustic materials for the fabrication of devices compatible with silicon-based technology.