Ideal Behavior Research Articles

Diffusion-induced stress in crystals: Implications for timescales of mountain building

Intracrystalline chemical diffusion offers valuable insights into the durations of metamorphic and igneous processes. However, it can yield timescale estimates for orogenic and subduction zone events that are considerably shorter than those obtained via isotopic geochronology. One potential explanation that has been offered for the discrepancy is that the interdiffusion of species with different atomic or ionic radii may generate intracrystalline, compositional stresses that alter or limit diffusional relaxation. In this study we test this idea by developing and applying the compositional stress theory of materials scientists F. Larché and J. Cahn to garnet from the Barrovian sillimanite zone, Scotland. Relaxed contacts from the garnet, independent diffusion chronometers, and thermal modeling all indicate a > 100 kyr duration for peak temperature metamorphism. Nonetheless, the garnet records sharp, μm-scale variations in calcium and iron contents that standard diffusion treatments predict should relax in 1–10 kyr at peak temperature conditions. Our results show that the development of compositional stress during diffusional relaxation can explain the preservation of the observed short wavelength compositional oscillations at a > 100 kyr timescale. Thus, it may be necessary to account for compositional stress when modeling diffusion in solid solutions with appreciable differences in their endmember molar volumes. This will be particularly relevant when considering sharp, μm-scale chemical gradients involving grossular, the garnet endmember with the largest molar volume relative to pyrope, almandine, and spessartine. Neglecting compositional stress in such cases could result in the underestimation of the timescales of lithospheric processes by potentially orders of magnitude. The effects of compositional stress in garnet are predicted to be the most pronounced under amphibolite and blueschist–eclogite facies conditions. At lower temperatures diffusion is limited, and at higher temperatures both plastic deformation and more ideal solid solution behavior will act to diminish the impact of stress.

One‐Step Electrodeposition of Iron Oxyhydroxide Onto 3D Porous Graphene Substrates for on Chip Asymmetric Micro‐Supercapacitors

AbstractElectrochemical capacitors based on redox active materials can achieve greater capacitance values than traditional electric double layer composites. Herein, electrodeposition of iron oxyhydroxide from a mildly acidic acetate precursor is reported. The one‐step deposition resulted in a submicron film composed of FeOOH phase, which was confirmed via Raman and x‐ray photoelectron spectroscopy. The capacitance increased linearly with loading amount and achieved a maximum at 1600 mC deposition with 120 mF cm−2 at 25 mV s−1 after which the film became more resistive, limiting electrolyte access to the porous graphene substrate. The deposited FeOOH demonstrated promising rate capability and good cycling stability, without phase changes, retaining 82 % of the initial capacitance after 5000 consecutive charge/discharge cycles. The charge storage mechanism of FeOOH was determined via in situ Raman spectroscopy, which followed reversible iron oxygen vibration changes upon cycling which become more intense upon reduction as a result of sodium ion intercalation. Furthermore, an asymmetric configuration full cell combining FeOOH/MnO2 allowed the working voltage to be extended to 2 V, maintaining an ideal capacitor behaviour, and achieving a maximum energy and power density of 21 μWh cm−2 and 2.5 mW cm−2 respectively.

Physicochemical analysis on molecular interactions in binary liquid mixtures at various temperatures and correlation with the Jouyban–Acree model (3-pentanol with allyl amine, allyl alcohol, and allyl chloride)

ABSTRACT This study investigates the molecular interactions in binary mixtures of 3-pentanol with three allyl compounds (allyl amine, allyl alcohol, and allyl chloride) at various temperatures. The excess molar volume, excess isentropic compressibility, deviation in viscosity, and excess Gibbs free energy of activation of viscous flow were determined from measured values of densities, speeds of sound, and viscosities. The data were analysed to determine excess properties and deviations from ideal behaviour, highlighting the predominance of molecular interactions such as geometrical packing effects and free volume effects. The experimental results were correlated with the Jouyban−Acree model, which effectively relates the observed thermodynamic properties to the composition of the mixtures. This correlation allows for a deeper understanding of molecular interactions that influence the properties of these binary mixtures across different temperatures.

Correlating Heterogeneities in Support Fragmentation to Polymer Morphology in Metallocene‐Based Propylene Polymerization Catalysis

In the field of olefin polymerization catalysis, metallocenes are heterogenized with methylaluminoxane onto silica supports to yield active catalysts. During olefin polymerization, these silica supports act as a framework to control the fragmentation stage, thereby influencing the final polymer product and preventing reactor fouling and fines formation. This study investigates the influence of different silica supports induced on the final polymer product. To study a broad range of silica supports from an industrial silica database, we utilize a hierarchical clustering method to cluster the supports based on their physical properties. From the clustering method, five supports representing the clusters and an industrial benchmark were analyzed at different polymerization stages using Focused Ion Beam Scanning Electron Microscopy (FIB‐SEM) and Micro‐computed Tomography (MicroCT). This combined FIB‐SEM/MicroCT methodology revealed differences in both fragmentation behavior and polymer morphologies based on structural features, including macropores, mesopores, spray‐dried shells, spray‐dried spheres, and denser shells. The heterogeneity and ideal fragmentation behavior was further assessed by calculating the replication factor of each support, indicating that silica materials containing macropores and spray‐dried shells have an almost ideal replication phenomenon. This multi‐scale analysis revealed new understanding of catalyst fragmentation for different supports.

Utilizing fluorescence indicators to apportion organic sources in estuarine/coastal sediments: A comparison with a stable isotopic model

Coastal sediments accumulate organic matter (OM) from diverse sources, including local anthropogenic pollution. Effective source tracking of sediment OM is crucial for pollution source management. This study compares fluorescence proxies and stable isotopic ratios as tracers for sediment OM in Gangu Port, Korea. An optimized extraction method using distilled water for 0.5 h yielded distinct fluorescence signatures. The humification index (HIX) and protein-like component (C3%) showed ideal mixing behavior with two end-members (fishery market sediment and algae). A Bayesian end-member mixing analysis model revealed that agricultural soil is the prevalent contributor to sediments, aligning with land use patterns. The fluorescence-based model showed higher sensitivity to anthropogenic influences compared to traditional stable isotope ratios. The results strongly agreed with isotope ratio-based predictions, exhibiting a positive correlation (p < 0.05) at 8 out of 14 sites. This study highlights the potential of fluorescence-based tracking to complement or replace conventional stable isotope methods.

Addressing the non‐ideality of an application relevant surfactant mixture within the hydrophilic–lipophilic‐deviation concept

AbstractIn cleaning products, selecting the right surfactants for the specific soil or contamination is crucial. The hydrophilic–lipophilic deviation (HLD) concept serves as a useful formulation tool by describing the interactions between surfactants, oil and water. However, for mixtures of ionic and non‐ionic surfactants, the HLD concept assumes ideal mixing behavior, which does not hold true. Therefore, interactions between different surfactants must be considered. This can be achieved by introducing the interaction term GEX/RT. Evaluating this interaction term using a set of equilibrated surfactant/oil/water (SOW) systems under various conditions is both time‐consuming and resource intensive. This work aims to demonstrate the rapid determination of this interaction term using the dynamic phase salinity inversion (DSPI) method. We determined the phase behavior of a ternary surfactant system, consisting of sodium dioctyl sulfosuccinate, alkyl polyglucoside, and fatty alcohol ethoxylate, through both equilibrated systems and the DSPI method. Differences between the theoretical HLD calculations and actual experiments allowed us to access interaction terms. To validate GEX/RT obtained by DSPI, we employed net‐average‐curvature concept to model the interfacial tension under different conditions. Spinning drop measurements showed excellent agreement between theoretical and measured values, confirming the applicability of DSPI for determining interactions in this surfactant system.

Interfacial capacitance in lithium disilicate glass: Experimental factors and charge carrier density

AbstractThe formation of an electric double‐layer (EDL) is an important phenomenon for many research areas, including energy storage technology. Although EDL is well‐known in electrochemistry, most of the studies involve the characterization of liquid electrolyte/electrode interfaces, and only a limited number of studies in solid‐solid contacts, such as solid electrolyte/electrode interface are available. This paper employed electrochemical impedance spectroscopy (EIS) to systematically investigate the influence of experimental factors in the interfacial capacitance arising from the electrode polarization in a lithium disilicate glass/gold electrode interface. It analyzed the influence of a.c. input voltage amplitude, samples' roughness (mechanical and chemomechanical polishing) and thickness, range of applied frequency and temperature, and the number of impedance cycles. In short, it was found that an input voltage range of 15–60 mV is indicated to minimize potential electrochemical processes during electrode polarization, where the data is reproducible from the second measurement cycle onward. Smoother surfaces closely approximated ideal electrode spike behavior, with surface treatment exhibiting influence on interfacial capacitance values. Moreover, as expected, we observed an increase in relative permittivity values with increasing thickness, accompanied by decreased capacitance values. Finally, by employing optimal experimental conditions and analyzing the inflection frequency () of the versus log() curve, we determined that the ratio between effective charge carriers () and the total number of charge carriers () falls within the range of 5–12% between 130°C and 280°C.

Topological comparison of flexible and semiflexible chains in polymer melts with θ-chains.

A central paradigm of polymer physics states that chains in melts behave like random walks as intra- and interchain interactions effectively cancel each other out. Likewise, θ-chains, i.e., chains at the transition from a swollen coil to a globular phase, are also thought to behave like ideal chains, as attractive forces are counterbalanced by repulsive entropic contributions. While the simple mapping to an equivalent Kuhn chain works rather well in most scenarios with corrections to scaling, random walks do not accurately capture the topology and knots, particularly for flexible chains. In this paper, we demonstrate with Monte Carlo and molecular dynamics simulations that chains in polymer melts and θ-chains not only agree on a structural level for a range of stiffnesses but also topologically. They exhibit similar knotting probabilities and knot sizes, both of which are not captured by ideal chain representations. This discrepancy comes from the suppression of small knots in real chains, which is strongest for very flexible chains because excluded volume effects are still active locally and become weaker with increasing semiflexibility. Our findings suggest that corrections to ideal behavior are indeed similar for the two scenarios of real chains and that the structure and topology of a chain in a melt can be approximately reproduced by a corresponding θ-chain.

A numerical framework for modeling evaporation and combustion of isolated, spherically-symmetric, multi-component fuel droplets

This paper presents a comprehensive numerical framework for simulating the evaporation and combustion of isolated, spherically-symmetric, multi-component fuel droplets. The framework incorporates a detailed description of chemical reactions in the gaseous phase and is capable of modeling pure evaporation, autoignition, and hot-wire ignition scenarios.The transport equations for mass, species, and energy are solved in both the liquid (droplet) and gaseous (surrounding atmosphere) phases. Diffusion in the liquid phase is described using the Stefan–Maxwell theory, while in the gaseous phase, both molecular and thermal diffusion are considered. The model also includes the thermophoretic effect for carbonaceous particles and accounts for gas radiation through various models, ranging from optically-thin approximations to more complex methods like the P1 and discrete ordinate methods. Non-gray radiative effects are handled using the Weighted-Sum-of-Gray-Gases Model (WSGGM). Liquid/gas interface conditions are evaluated by imposing flux continuity of mass and energy, along with thermodynamic equilibrium for species. Deviations from ideal thermodynamic behavior in the liquid droplet are managed by incorporating a suitable activity coefficient or by using a proper cubic equation of state. Additionally, the presence of supporting fibers is modeled using a simplified one-dimensional approach. The transport equations are solved using the method of lines, with spatial discretization performed via the finite difference method on a body-fitted grid. The resulting system of Differential–Algebraic Equations (DAEs) is then solved using a fully-coupled approach.Thanks to its generality in terms of kinetic and thermodynamic descriptions and the reduced computational time, the proposed framework offers significant potential for advancing our understanding of the complex combustion processes of multi-component liquid fuels and for enhancing the planning and execution of experiments involving isolated fuel droplets.

A dissipative extension to ideal hydrodynamics

Abstract We present a formulation of special relativistic, dissipative hydrodynamics (SRDHD) derived from the well-established Müller-Israel-Stewart (MIS) formalism using an expansion in deviations from ideal behaviour. By re-summing the non-ideal terms, our approach extends the Euler equations of motion for an ideal fluid through a series of additional source terms that capture the effects of bulk viscosity, shear viscosity and heat flux. For efficiency these additional terms are built from purely spatial derivatives of the primitive fluid variables. The series expansion is parametrized by the dissipation strength and timescale coefficients, and is therefore rapidly convergent near the ideal limit. We show, using numerical simulations, that our model reproduces the dissipative fluid behaviour of other formulations. As our formulation is designed to avoid the numerical stiffness issues that arise in the traditional MIS formalism for fast relaxation timescales, it is roughly an order of magnitude faster than standard methods near the ideal limit.

Thermodynamics of the α-FeOOH (goethite)-ScOOH solid solution

Scandium (Sc) is a rare element that finds uses in modern technologies. Thermodynamic properties of Sc phases could help in the development of innovative technologies to extract Sc from mining waste. In this work, we investigated the FeOOH–ScOOH solid solution with the goethite structure. The end members and five intermediate compositions were synthesized and characterized. The lattice parameters show that the solid solution is non-ideal, with complex behavior induced by the Fe–Sc substitution. The excess unit-cell volume deviates negatively for the Sc-rich region, and positively for the Fe-rich region from the ideal behavior (Vegard’s law). Enthalpies of dissolution were determined by acid-solution calorimetry in 5 mol·dm-3\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\cdot \\hbox {dm}^{-3}$$\\end{document} HCl at T = 343.15 K. Enthalpies of mixing (ΔmixH\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\Delta _{mix}H$$\\end{document}), calculated from the experimental data, are small and positive. The available data allow for fitting the data as ΔmixH=Wx(1-x)\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\Delta _{mix}H = W x (1-x)$$\\end{document}, with the mixing parameter W=15.2±\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$W = 15.2\\pm$$\\end{document}1.0 kJ·mol-1\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\cdot \\hbox {mol}^{-1}$$\\end{document}. Using ΔfGo\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\Delta _fG^o$$\\end{document} of ScOOH from earlier literature, we calculated a Lippmann diagram that shows that Sc should strongly partition into the aqueous phase upon goethite precipitation. The field observations from lateritic profiles show that Sc is primarily harbored by goethite via adsorption. It seems that under weathering conditions, thermodynamically driven partitioning of Sc3+\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {Sc}^{3+}$$\\end{document} into the aqueous phases and its subsequent adsorption onto goethite surfaces controls the mobility of Sc in the weathering profiles.

Implications of architecture and implementation choices on timing analysis of automotive CAN networks

The Controller Area Network (CAN) protocol is widely adopted in industry such as automotive. It has been analyzed in a number of studies in the real-time systems community to compute the worst case response time of messages, based on an ideal model on the behavior of the message queuing and CAN controller. Recently, more results are being added to study systems that are not constructed according to the ideal model.In this paper, we further investigate the architecture choices that may affect the timing analysis. Specifically, we provide an assessment on the practical relevance of several analysis results. We also present theory and empirical studies on the relative importance of architecture implementation issues that are quite common in real systems but further deviate from the ideal behavior. We also experimentally evaluate the response time while using TxObjects without preemption. We propose a heuristic for the design of multiple software queues when TxObjects are not preemptable. Finally, we derive an upper bound on the worst case response time when message output at the CAN driver is polling based.

24-hour movement behaviours in the early years, potential behavioural determinants and prospective associations with growth, motor and social–emotional development: the My Little Moves study protocol

IntroductionThe early years are a critical period for establishing healthy 24-hour movement behaviours (physical activity, sedentary behaviour and sleep), yet studies examining prospective associations between all 24-hour movement behaviours and...

Iron saturation and binding capacity of lactoferrin - development and validation of a colorimetric protocol for quality control

Among the numerous biofunctional properties of lactoferrin, its ability to bind iron ions can be considered a core function. The saturation level with ferric iron affects the stability and functionality of the protein. To reliably quantify the iron saturation, an assay based on the color reagent Ferrozine was developed and validated concerning the lower detection (0.023 μg mL−1) and quantification limits (0.069 μg mL−1), as well as precision, recovery and accuracy values.The established assay was used to monitor iron uptake, comparing two commercially available bovine lactoferrin powders. Significant differences between the samples were observed. One sample exhibited nearly ideal binding behavior with a high affinity for ferric iron (saturation > 98 %), while the comparison sample did not exceed saturation values >80 %. This finding underscores the importance of assessing the iron status and binding capacity for the quality evaluation of lactoferrin products.

Molecular interactions in ethyl caprate and 2-alcohol: Extended hard sphere framework

BackgroundThe study investigates the liquid densities and viscosities of Ethyl caprate (EC) combined with various 2-alkanols across a temperature spectrum of 293.15 to 323.15 K, aiming to understand the intermolecular interactions and deviations from ideal behavior. MethodsExperimental density and viscosity for the mixtures were measured with the SVM Stabinger viscometer. A modified rough hard-sphere theory was employed to model the viscosity of pure substances and binary liquids, incorporating temperature-dependent parameters. Significant Findings: All examined mixtures exhibited positive excess molar volumes. The modified rough hard-sphere model demonstrated a maximum viscosity error of 4.12 % for 2-hexanol in the temperature range of 293 to 323 K. For binary mixtures, the calculated values closely matched experimental data, with a maximum deviation of 3.51 % observed for the EC + 2-butanol mixture, highlighting the model's predictive accuracy.

Simulating Bacterial Membrane Models at the Atomistic Level: A Force Field Comparison.

Molecular dynamics (MD) simulations are currently an indispensable tool to understand both the dynamic and nanoscale organization of cell membrane models. A large number of quantitative parameters can be extracted from these simulations, but their reliability is determined by the quality of the employed force field and the simulation parameters. Much of the work on parametrizing and optimizing force fields for biomembrane modeling has been focused on homogeneous bilayers with a single phospholipid type. However, these may not perform effectively or could even be unsuitable for lipid mixtures commonly employed in membrane models. This work aims to fill this gap by comparing MD simulation results of several bacterial membrane models using different force fields and simulation parameters, namely, CHARMM36, Slipids, and GROMOS-CKP. Furthermore, the hydrogen isotope exchange (HIE) method, combined with GROMOS-CKP (GROMOS-H2Q), was also tested to check for the impact of this acceleration strategy on the performance of the force field. A common set of simulation parameters was employed for all of the force fields in addition to those corresponding to the original parametrization of each of them. Furthermore, new experimental order parameter values determined from NMR of several lipid mixtures are also reported to compare them with those determined from MD simulations. Our results reveal that most of the calculated physical properties of bacterial membrane models from MD simulations are substantially force field and lipid composition dependent. Some lipid mixtures exhibit nearly ideal behaviors, while the interaction of different lipid types in other mixtures is highly synergistic. None of the employed force fields seem to be clearly superior to the other three, each having its own strengths and weaknesses. Slipids are notably effective at replicating the order parameters for all acyl chains, including those in lipid mixtures, but they offer the least accurate results for headgroup parameters. Conversely, CHARMM provides almost perfect estimates for the order parameters of the headgroups but tends to overestimate those of the lipid tails. The GROMOS parametrizations deliver reasonable order parameters for entire lipid molecules, including multicomponent bilayers, although they do not reach the accuracy of Slipids for tails or CHARMM for headgroups. Importantly, GROMOS-H2Q stands out for its computational efficiency, being at least 3 times faster than GROMOS, which is already faster than both CHARMM and Slipids. In turn, GROMOS-H2Q yields much higher compressibilities compared to all other parametrizations.

The Effect of Social Network Ideal Self-Expressing Behavior on Onliness: Mediating Effects Positive Emotions and Negative Self-Concepts

The Effect of Social Network Ideal Self-Expressing Behavior on Onliness: Mediating Effects Positive Emotions and Negative Self-Concepts

Reflective multi-layer metasurface based on half-wave plate structure for polarization control in the visible-near-infrared region

The precise control of the polarization of the electromagnetic field in the optical range is studied. A numerical simulation was performed, which corresponds to the optical devices operating in the 650–800 nm range and does not present any obstacles for fabrication. According to this, the three-layer system based on metasurfaces was developed, which operates as a half-wave plate consisting of a metal-dielectric-metal structure and takes very small dimensions, more than 3 times smaller than the observed wavelength. This half-wave plate is reflective and exhibits almost ideal behavior with a spectral width of about 10 nm within 735–745 nm. The losses are negligible, and the amplitude ratio of the directly reflected components in almost the entire studied spectrum exceeds 90%. With a spectrum of about 100 nm within 650–800 nm, it is 99%. Also, the system has an advantage characteristic of metasurfaces: regardless of the angle of the incident wave with the normal, it shows high efficiency, and even when the incident wave is below 45°, the polarization conversion ratio (PCR) remains greater than 80%. The system has optimal geometric dimensions, which works especially well, but even if the dimensions change (due to fabrication defects), its effectiveness does not weaken. The proposed system can become a very promising optical device and be used to control the state of electromagnetic waves in the optical range.

Chemistry and relevant thermophysical properties of Pb84.3Li15.7 liquid solutions: Updated view and identification of new and coherent values

The liquid breeding blanket concept of a fusion reactor is based on the employment of the eutectic Lead-Lithium solution (LLE), where Lithium, enriched in 6Li, has the purpose of regenerating Tritium by reacting with neutrons, while Lead enhances the process acting as neutrons multiplier. Anyway, despite the huge interest on this binary system, LLE is not characterized yet by a fully consolidated description of its basic thermophysical properties and, in many cases, the spread of values reported so far in literature remains still significant. The purpose of this paper is hence to check again the many data available in literature, with a special attention to the ones more recently published, trying to explain and solve their inhomogeneity. Taking into account the general features of the Pb-Li interaction and particularly the not ideal behaviour of the Pb-Li liquid solutions, the following thermophysical properties of the LLE are dealt in detail: specific heat; density and volumetric thermal expansion coefficient; thermal conductivity and diffusivity; electrical resistivity; Sieverts' constant of Hydrogen. Based on the deep analysis of all the reported experimentation and through the adoption of several comparison criteria, the most trustable correlation is sought for each of the above properties; additionally, when a robust correlation couldn't be retrieved, a new, optimized, one has been proposed, capable also to foresee correctly the effect of small composition variations and to assure the internal coherence among linked properties.Specific heat and density values resulted at the end accurately described and not needing for additional experimentation; thermal properties and electrical resistivity can be evaluated with decent confidence, even if their uncertainty could be somehow reduced by future investigations; for Sieverts' constant it has not possible yet to identify a unique, trustable correlation, anyway the range of values correctly assumed up to 900K has been significantly restricted.

Effect of Initial Temperature and Pressure on the Explosion Characteristics and Intermediate Reaction Products of Formic Acid Mixtures: A Theoretical Study

Formic acid is a promising candidate fuel that can be produced by reacting renewable hydrogen with carbon dioxide. However, the burning safety characteristics of formic acid–air mixtures have not been fully studied. This paper presents an extensive theoretical study of the adiabatic explosion pressure of formic acid–air premixed laminar flames at various initial conditions (composition of formic acid: 17–38% volume; initial pressure: 0.1–1.5 bar; initial temperature: 333–500 K), using the GASEQ software package. GASEQ software calculates chemical equilibria based on ideal gas behavior and is based on the hypothesis of adiabatic expansion inside a closed containment that allows ideal expansion. The influence of the initial conditions (pressure, temperature, and concentration) of formic acid–air mixtures on the adiabatic explosion pressures, maximum flame temperature, and peak concentrations of the main reaction intermediates is investigated and discussed. It is found that the adiabatic peak explosion pressure (calculated equilibrium pressure) of the studied concentrations decreases with increasing initial temperature and increases linearly with increasing initial pressure.