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At least 127 records · Page 7

Finch: Toxicity Dose Response Curve Prediction of Chemical Compounds and Mixtures

A paradigm shift in chemical risk assessment is emphasizing mixture testing over single compound analysis, eliminating animal testing, and adopting advanced modeling approaches to understand mixture activity profiles. However, existing computational models largely focus on single chemicals, with few effective solutions for modeling complex mixtures that account for synergistic or antagonistic effects and multiple Modes of Action (MoA). Conventional methods like concentration addition (CA) and independent action (IA) are insufficient for this task as they are designed for simplistic interactions and struggle to account for the dynamic and multifaceted nature of chemical mixtures, such as overlapping MoA and non-linear interactions. Finch offers a novel approach utilizing deep learning (DL) embeddings and multi-task quantitative structure-activity relationship (QSAR) models to improve chemical exposure prediction. By leveraging molecular descriptors, physiochemical properties, and large language model (LLM) embeddings from SMILES inputs, Finch preserves critical information in a latent space thereby enhancing predictive accuracy. The multi-task learning aspect of Finch is highly advantageous, as it simultaneously optimizes multiple loss functions, leveraging all available data across tasks to develop generalized representations that effectively capture complex ingredient interactions within mixtures.

59 BASIC BIOLOGICAL SCIENCES↗

Increasing Compressed Gas Energy Storage Density Using CO2–N2 Gas Mixture

This paper demonstrates a new method by which the energy storage density of compressed air systems is increased by 56.8% by changing the composition of the compressed gas to include a condensable component. A higher storage density of 7.33 MJ/m3 is possible using a mixture of 88% CO2 and 12% N2 compared to 4.67 MJ/m3 using pure N2. This ratio of gases representing an optimum mixture was determined through computer simulations that considered a variety of different proportions from pure CO2 to pure N2. The computer simulations are based on a thermodynamic equilibrium model that predicts the mixture composition as a function of volume and pressure under progressive compression to ultimately identify the optimal mixture composition (88% CO2 + 12% N2). The model and simulations predict that the optimal gas mixture attains a higher energy storage density than using either of the pure gases.

25 ENERGY STORAGE↗

A new approach for measuring the carbon and oxygen content of atmospherically relevant compounds and mixtures

Abstract. Due to its complexity, gas- and particle-phase organic carbon in the atmosphere is often classified by its bulk physicochemical properties. However, there is a dearth of robust, moderate-cost approaches to measure the bulk chemical composition of organic carbon in the atmosphere. This is particularly true for the degree of oxygenation, which critically affects the properties and impacts of organic carbon but for which routine measurement approaches are lacking. This gap has limited the understanding of a wide range of atmospheric components, including particulate matter, the mass of which is monitored worldwide due to its health and environmental effects but the chemical characterization of which requires relatively high capital costs and complex operation by highly trained technical personnel. In this work, we demonstrate a new approach to estimate the mass of carbon and oxygen in analytes and mixtures that relies only on robust, moderate-cost detectors designed for use with gas chromatography. Organic compounds entering a flame ionization detector were found to be converted with approximately complete efficiency to CO2, which was analyzed downstream using an infrared detector to measure the mass of carbon analyzed. The ratio of the flame ionization detector (FID) signal generated to CO2 formed (FID∕CO2) was shown to be strongly correlated (R2=0.89) to the oxygen-to-carbon ratio (O∕C) of the analyte. Furthermore, simple mixtures of analytes behaved as the weighted average of their components, indicating that this correlation extends to mixtures. These properties were also observed to correlate well with the sensitivity of the FID estimated by structure activity relationships (quantified as the relative effective carbon number). The relationships between measured FID∕CO2, analyte O∕C, and FID sensitivity allow the estimation of one property from another with <15 % error for mixtures and <20 % error for most individual analytes. The approach opens the possibility of field-deployable, autonomous measurement of the carbon and oxygen content of particulate matter using time-tested, low-maintenance detectors, though such an application would require some additional testing on complex mixtures. With some instrumental modifications, similar measurements on gas-phase species may be feasible. Moreover, the potential expansion to additional gas chromatography detectors may provide concurrent measurement of other elements (e.g., sulfur, nitrogen).

42 ENGINEERING↗

A fluidic device for measuring constituent masses of a flowing binary gas mixture

A continuous reading mass flow device was developed to measure the component flow of a binary gas mixture. The basic components of the device are a fluidic humidity sensor and a specially designed flow calorimeter. These components provide readings of gas mixture ratio, mixture heat capacity, heat dissipated by the calorimeter and the gas temperature rise across the calorimeter. These parameter values, applied in the general definitions of specific heat capacity and the heat capacity of a gas mixture, produce calculated component flow rates of the mixture being metered. A test program was conducted to evaluate both the steady state and dynamic performance of the device.

Prokopius, P. R.↗

On matching the spectrum of Io - Variations in the photometric properties of sulfur-containing mixtures

The problem of comparing laboratory spectra of sulfur-containing binary mixtures with the spectrum of Io is discussed. For the satellite, the observable is the geometric albedo as a function of wavelength, whereas in the laboratory one often measures some other type of albedo. A previous paper demonstrated that for pure sulfur the multiplicative factor which converts the laboratory albedos to geometric albedos can be strongly wavelength dependent. The present paper demonstrates that this is also true for binary sulfur-containing mixtures. Furthermore, there is no universal conversion factor applicable to all binary mixtures, nor can the factor be interpolated for a particular mixture from the conversion factors of the two end members. The conversion factor is a function not only of the specific composition of a binary mixture but also of the relative particle size distributions of the two components, and must be measured specifically for each individual sample if a quantitative comparison between a laboratory sample and Io's surface is desired.

Veverka, J.↗

Mixture densities, maximum likelihood, and the EM algorithm

The problem of estimating the parameters which determine a mixture density is reviewed as well as maximum likelihood estimation for it. A particular iterative procedure for numerically approximating maximum likelihood estimates for mixture density problems is considered. This EM algorithm, is a specialization to the mixture density context of a general algorithm of the same name used to approximate maximum likelihood estimates for incomplete data problems. The formulation and theoretical and practical properties of the EM algorithm for mixture densities are discussed focussing in particular on mixtures of densities from exponential families.

Redner, R. A.↗

Deconvolution of spectra for intimate mixtures

Visible to near infrared reflectance spectra of macroscopic mixtures have been shown to be linear combinations of the reflections of the pure mineral components in the mixture. However, for microscopic mixtures the mixing systematics are in general nonlinear. The systematics may be linearized by conversion of reflectance to single scattering albedo (w), where the equations which relate reflectance to w depend on the method of data collection. Several proposed mixing models may be used to estimate mineral abundances from the reflectance spectra of intimate mixtures. These models are summarized and a revised model is presented. A noniterative (linear) least squares approach was used for curve fitting and the data, measured as bi-directional reflectance with incidence and emergence angles of 30 and 0 deg were converted to w by a simplified version of Hapke's equation for bi-directional reflectance. This model was tested with two mixture series composed of 45 to 75 micron particles: an anorthite-enstatite series and an olivine-magnetite series. The data indicate that the simplified Hapke's equation may be used to convolve reflectance spectra into mineral abundances if appropriate endmembers are known or derived from other techniques. For surfaces that contain a significant component of very low albedo material, a somewhat modified version of this technique will need to be developed. Since the abundances are calculated using a noniterative approach, the application of this method is especially efficient for large spectral data sets, such as those produced by mapping spectrometers.

Mustard, John F.↗

Combustion of unsupported methanol/dodecanol mixture droplets at low gravity

Experiments are reported on the combustion of free or unsupported methanol/dodecanol mixture droplets in a reduced gravity environment. The experiments were conducted in a drop tower. The Grashof number (based on drop diameter) in the moving frame of reference was on the order of 10 exp -5 for the period of droplet burning. Combustion of the mixture droplets was characterized by a multi-stage process indicative of diffusion controlled burning. The flame was not visible during the first stage because of the lighting used, but was visible (and spherical) in the final stage. The results suggested that the mixture droplets did not extinguish. By contrast, methanol droplets consistently extinguished. Microexplosions were not observed for mixtures with initial concentrations of equal volumes of methanol and dodecanol. However, most of the droplets containing initially 75 percent (by volume) of methanol exploded. The initiation of microexplosion, as defined by the occurrence of homogeneous nucleation within the droplet, is explained by comparing the calculated nonlinear variation of superheat limit with composition for a methanol/dodecanol mixture with the boiling point of dodecanol.

Yang, J. C.↗

COP improvement of refrigerator/freezers, air-conditioners, and heat pumps using nonazeotropic refrigerant mixtures

With the February, 1992 announcement by President Bush to move the deadline for outlawing CFC (chloro-fluoro-carbon) refrigerants from the year 2000 to the year 1996, the refrigeration and air-conditioning industries have been accelerating their efforts to find alternative refrigerants. Many of the alternative refrigerants being evaluated require synthetic lubricants, are less efficient, and have toxicity problems. One option to developing new, alternative refrigerants is to combine existing non-CFC refrigerants to form a nonazeotropic mixture, with the concentration optimized for the given application so that system COP (Coefficient Of Performance) may be maintained or even improved. This paper will discuss the dilemma that industry is facing regarding CFC phase-out and the problems associated with CFC alternatives presently under development. A definition of nonazeotropic mixtures will be provided, and the characteristics and COP benefits of nonazeotropic refrigerant mixtures will be explained using thermodynamic principles. Limitations and disadvantages of nonazeotropic mixtures will be discussed, and example systems using such mixtures will be reviewed.

Westra, Douglas G.↗

Marangoni Effects in the Boiling of Binary Fluid Mixtures

Results of very recent experimental studies indicate that during nucleate boiling in some binary mixture, Marangoni effects augment the gravity driven flow of liquid towards the heated surface. With gravity present, it is impossible to separate the two effects. The reduced gravity environment gives an unique opportunity to explore th role of Marangoni effects on the boiling mechanisms free of gravitational body forces that obscure the role of such effects. However, recent experimental results suggest that under reduced gravity conditions, Marangoni effects is the dominant mechanism of vapor-liquid exchange at the surface for some binary mixture. To further explore such effects, experiments have been conducted with water/2-propanol mixtures at three different concentrations under normal gravity with different orientations of the heater surface and under reduce gravity aboard the DC-9 aircraft at NASA Lewis Research Center. The system pressure was sub atmospheric (approx. 8 kP at 1g(n)) and the bulk liquid temperature varied from low subcooling to near saturation. The molar concentrations of 2-propanol tested were 0.015, 0.025, and 0.1. Boiling curves were obtained both for high gravity (approx. 2g(n)) and reduce gravity (approx. 0.01g(n)). For each concentration of 2-propanol, the critical heat flux has been determined in the flight experiments only for reduced gravity conditions. Comparison of boiling curves and CHF obtained under l-g(n) an reduced gravity indicates that boiling mechanism in this mixtures is nearly independent of gravity. The results also indicate that the Marangoni mechanism is strong enough in these mixtures to sustain the boiling under reduced gravity conditions.

Ahmed, Sayeed↗

Polymer-Induced Depletion Interaction and Its Effect on Colloidal Sedimentation in Colloid-Polymer Mixtures

In this paper we focus on the polymer-induced depletion attraction and its effect on colloidal sedimentation in colloid-polymer mixtures. We first report a small angle neutron scattering (SANS) study of the depletion effect in a mixture of hard-sphere-like colloid and non-adsorbing polymer. Then we present results of our recent sedimentation measurements in the same colloid-polymer mixture. A key parameter in controlling the sedimentation of heavy colloidal particles is the interparticle potential U(tau), which is the work required to bring two colloidal particles from infinity to a distance tau under a give solvent condition. This potential is known to affect the average settling velocity of the particles and experimentally one needs to have a way to continuously vary U(tau) in order to test the theory. The interaction potential U(tau) can be altered by adding polymer molecules into the colloidal suspension. In a mixture of colloid and non-adsorbing polymer, the potential U(tau) can develop an attractive well because of the depletion effect, in that the polymer chains are expelled from the region between two colloidal particles when their surface separation becomes smaller than the size of the polymer chains. The exclusion of polymer molecules from the space between the colloidal particles leads to an unbalanced osmotic pressure difference pushing the colloidal particles together, which results in an effective attraction between the two colloidal particles. The polymer-induced depletion attraction controls the phase stability of many colloid-polymer mixtures, which are directly of interest to industry.

Tong, Penger↗

A Modified Linear-Mixing Method for Calculating Atmospheric Path Radiances of Aerosol Mixtures

The top-of-atmosphere (TOA) path radiance generated by an aerosol mixture can be synthesized by linearly adding the contributions of the individual aerosol components, weighted by their fractional optical depths. The method, known as linear mixing, is exact in the single-scattering limit. When multiple scattering is significant, the method reproduces the atmospheric path radiance of the mixture with less than 3% errors for weakly absorbing aerosols up to optical thickness of 0.5. However, when strongly absorbing aerosols are included in the mixture, the errors are much larger. This is due to neglecting the effect of multiple interactions between the aerosol components, especially when the values of the single-scattering albedos of these components are so different that the parameter epsilon = (Sigma)f(sub i) absolute value of bar omega(sub i) - bar omega(sub mix)/bar omega(sub i), is larger than approx. 0.1, where bar omega(sub i) and f(sub i) are the single-scattering albedo and the fractional abundance of the i th component, and bar omega(sub i) is the effective single-scattering albedo of the mixture. We describe an empirical, modified linear-mixing method which effectively accounts for the multiple interactions between aerosol components. The modified and standard methods are identical when epsilon = 0.0 and give similar results when epsilon less than or equal to 0.05. For optical depths larger than approx. 0.5, or when epsilon greater than 0.05, only the modified method can reproduce the radiances within 5% error for common aerosol types up to optical thickness of 2.0. Because this method facilitates efficient and accurate atmospheric path radiance calculations for mixtures of a wide variety of aerosol types, it will be used as part of the aerosol retrieval methodology for the Earth Observing System (EOS) multiangle imaging spectroradiometer (MISR), scheduled for launch into polar orbit in 1998.

Abdou, W. A.↗

A Modified Linear-Mixing Method for Calculating Atmospheric Path Radiances of Aerosol Mixtures

The top-of-atmosphere (TOA) path radiance generated by an aerosol mixture can be synthesized by linearly adding the contributions of the individual aerosol components, weighted by their fractional optical depths. The method, known as linear mixing, is exact in the single-scattering limit. When multiple scattering is significant, the method reproduces the atmospheric path radiance of the mixture with less than 3% errors for weakly absorbing aerosols up to optical thickness of 0.5. However, when strongly absorbing aerosols are included in the mixture, the errors are much larger. This is due to neglecting the effect of multiple interactions between the aerosol components, especially when the values of the single-scattering albedos of these components are so different that the parameter e = the sum of f(sub i)[(bar)omega(sub i) - (bar)omega(sub mix)]/(bar)omega(sub i) is larger than approximately 0.1, where (bar)omega(sub i)and f(sub i) are the single-scattering albedo and the fractional abundance of the ith component, and (bar)omega(sub mix) is the effective single-scattering albedo of the Mixture. We describe an empirical, modified linear-mixing method which effectively accounts for the multiple interactions between aerosol components. The modified and standard methods are identical when epsilon = 0.0 and give similar results when epsilon is less than or equal to 0.05. For optical depths larger than approximately 0.5, or when epsilon is greater than 0.05, only the modified method can reproduce the radiances within 5% error for common aerosol types up to optical thickness of 2.0. Because this method facilitates efficient and accurate atmospheric path radiance calculations for mixtures of a wide variety of aerosol types, it will be used as part of the aerosol retrieval methodology for the Earth Observing System (EOS) multiangle imaging spectroradiometer (MISR), scheduled for launch into polar orbit in 1998.

Abdou, W. A.↗

Optical Properties of Thin Film Molecular Mixtures

Thin films composed of molecular mixtures of metal and dielectric are being considered for use as solar selective coatings for a variety of space power applications. By controlling the degree of molecular mixing, the solar selective coatings can be tailored to have the combined properties of high solar absorptance, alpha, and low infrared emittance, epsilon. On orbit, these combined properties would simultaneously maximize the amount of solar energy captured by the coating and minimize the amount of thermal energy radiated. Mini-satellites equipped with solar collectors coated with these cermet coatings may utilize the captured heat energy to power a heat engine to generate electricity, or to power a thermal bus that directs heat to remote regions of the spacecraft. Early work in this area identified the theoretical boundary conditions needed to operate a Carnot cycle in space, including the need for a solar concentrator, a solar selective coating at the heat inlet of the engine, and a radiator. A solar concentrator that can concentrate sunlight by a factor of 100 is ideal. At lower values, the temperature of the solar absorbing surface becomes too low for efficient heat engine operation, and at higher values, cavity type heat receivers become attractive. In designing the solar selective coating, the wavelength region yielding high solar absorptance must be separated from the wavelength region yielding low infrared emittance by establishing a sharp transition in optical properties. In particular, a sharp transition in reflectance is desired in the infrared to achieve the desired optical performance. For a heat engine operating at 450C, a sharp transition at 1.8 micrometers is desired. The radiator completes the heat flow through the Carnot cycle. Additional work has been done supporting the use of molecular mixtures for terrestrial applications. Sputter deposition provides a means to apply coatings to the tubes that carry a working fluid at the focus of trough-style collectors. Sputtering offers considerable flexibility in coating conditions, including a wide variety of metal and dielectric targets. Coating designs range from simple two or three layer coatings to complex coatings that are purposely graded to be metal-rich at their base and oxide-rich at their surface in order to yield the desired solar selective properties. In these cermet coatings, molecular islands of metal are thought to be embedded in a three dimensional matrix of dielectric. Recent work has identified the use of custom made ion beam sputter deposition targets to produce coatings containing molecular mixtures of metal and dielectric. The targets are cylindrical and the surface consists of a gradually changing composition of metal and dielectric. Rotating the cylinder under the beam during ion beam sputter deposition yields a coating that is a molecular mixture of metal and dielectric, with the composition changing through the thickness of the coating. The optical properties of these coatings are not only dependent on their thickness and chemical composition, but are also dependent on the extent of the through thickness gradient established during deposition. This paper presents a summary of the optical properties of several thin film molecular mixtures designed as solar selective coatings. Optical performance is first identified as a function of wavelength, from the ultraviolet to the visible and infrared. Coating composition, thickness, and gradient from metal to dielectric also play an important role. Additional work for future activities is also identified.

Jaworske, Donald A.↗

Near azeotropic mixture substitute

The present invention comprises a refrigerant mixture consisting of a first mole fraction of 1,1,1,2-tetrafluoroethane (R134a) and a second mole fraction of a component selected from the group consisting of a mixture of CHClFCF.sub.3 (R124) and CH.sub.3 CClF.sub.2 (R142b); a mixture of CHF.sub.2 CH.sub.3 (R152a) and CHClFCF.sub.3 (R124); a mixture of CHF.sub.2 CH.sub.3 (R152a) and CH.sub.3 CClF.sub.2 (R142b); and a mixture of CHClFCF.sub.3 (R124), CH.sub.3 CClF.sub.2 (R142b) and CHF.sub.2 CH.sub.3 (R152a).

Jones, Jack A.↗

Hazards Induced by Breach of Liquid Rocket Fuel Tanks: Conditions and Risks of Cryogenic Liquid Hydrogen-Oxygen Mixture Explosions

We analyze the data of purposeful rupture experiments with LOx and LH2 tanks, the Hydrogen-Oxygen Vertical Impact (HOVI) tests that were performed to clarify the ignition mechanisms, the explosive power of cryogenic H2/Ox mixtures under different conditions, and to elucidate the puzzling source of the initial formation of flames near the intertank section during the Challenger disaster. We carry out a physics-based analysis of general explosions scenarios for cryogenic gaseous H2/Ox mixtures and determine their realizability conditions, using the well-established simplified models from the detonation and deflagration theory. We study the features of aerosol H2/Ox mixture combustion and show, in particular, that aerosols intensify the deflagration flames and can induce detonation for any ignition mechanism. We propose a cavitation-induced mechanism of self-ignition of cryogenic H2/Ox mixtures that may be realized when gaseous H2 and Ox flows are mixed with a liquid Ox turbulent stream, as occurred in all HOVI tests. We present an overview of the HOVI tests to make conclusion on the risk of strong explosions in possible liquid rocket incidents and provide a semi-quantitative interpretation of the HOVI data based on aerosol combustion. We uncover the most dangerous situations and discuss the foreseeable risks which can arise in space missions and lead to tragic outcomes. Our analysis relates to only unconfined mixtures that are likely to arise as a result of liquid propellant space vehicle incidents.

Osipov, Viatcheslav↗

Mixture-Fraction Measurements with Femtosecond-Laser Electronic-Excitation Tagging

Tracer-free mixture-fraction measurements were demonstrated in a jet using femtosecond-laser electronic-excitation tagging. Measurements were conducted across a turbulent jet at several downstream locations both in a pure-nitrogen jet exiting into an air-nitrogen mixture and in a jet containing an air-nitrogen mixture exiting into pure nitrogen. The signal was calibrated with known concentrations of oxygen in nitrogen. The spatial resolution of the measurement was approx.180 microns. The measurement uncertainty ranged from 5% to 15%, depending on the mixture fraction and location within the beam, under constant temperature and pressure conditions. The measurements agree with a mixture fraction of unity within the potential core of the jet and transition to the self-similar region.

Halls, Benjamin R.↗

Machine Learning the COSMO Model for Predicting Thermodynamics of Electrolyte Mixtures

Bottom-up design of electrolyte mixtures for battery systems requires predicting macro thermodynamic properties from molecular constituents. For instance, molten salt electrolyte batteries require conditions far above room temperature to operate. Therefore, discovering mixtures with increasingly lower eutectic melting points is desirable. A model that can approximate chemical activity is a valuable tool to search through the vast compositional design space. Machine learning can predict properties of materials such as vibrational free energies, electronic energy gaps, and thermal conductivities. Moreover, they can learn physical models such as interatomic potentials. The COSMO-SAC model uses theory and empirical parameterization to predict liquid-vapor and liquid-solid properties using first-principles calculations. However, obtaining activity coefficients required for parameterizing the COSMO-SAC model is costly and limited to a select chemical space. In this work, we explored if machine learning methods could improve the COSMO-SAC model and bridge density functional theory calculations to liquid phase thermodynamic properties. Our data-driven approach uses existing databases for sigma-profiles of organic solvents and reconciles their methodological differences via ensemble averaging. First, an optimal machine learning model is constructed for each dataset. Our machine learning algorithms use the sigma-profile as an input feature to predict binary mixtures' activity coefficients using multi-output regression. Each dataset uses different choices of functionals, methods, and basis sets. Therefore, our ensemble model attempts to predict corrected activity coefficients given the combination of all the model outputs. The activity coefficients used for training are generated using the COSMO-SAC model. This approach enables the extraction of meaningful information from the existing datasets to improve the COSMO-SAC model for obtaining thermodynamic properties of electrolyte mixtures. With the liquid phase activities, we can identify electrolyte mixtures that meet desired phase equilibria conditions.

Thermodynamics↗