154 research outputs found
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Prediction of Corrosion of Advanced Materials and Fabricated Components
The goal of this project is to provide materials engineers, chemical engineers and plant operators with a software tool that will enable them to predict localized corrosion of process equipment including fabricated components as well as base alloys. For design and revamp purposes, the software predicts the occurrence of localized corrosion as a function of environment chemistry and assists the user in selecting the optimum alloy for a given environment. For the operation of existing plants, the software enables the users to predict the remaining life of equipment and help in scheduling maintenance activities. This project combined fundamental understanding of mechanisms of corrosion with focused experimental results to predict the corrosion of advanced, base or fabricated, alloys in real-world environments encountered in the chemical industry. At the heart of this approach is the development of models that predict the fundamental parameters that control the occurrence of localized corrosion as a function of environmental conditions and alloy composition. The fundamental parameters that dictate the occurrence of localized corrosion are the corrosion and repassivation potentials. The program team, OLI Systems and Southwest Research Institute, has developed theoretical models for these parameters. These theoretical models have been applied to predict the occurrence of localized corrosion of base materials and heat-treated components in a variety of environments containing aggressive and non-aggressive species. As a result of this project, a comprehensive model has been established and extensively verified for predicting the occurrence of localized corrosion as a function of environment chemistry and temperature by calculating the corrosion and repassivation potentials.To support and calibrate the model, an experimental database has been developed to elucidate (1) the effects of various inhibiting species as well as aggressive species on localized corrosion of nickel-base alloys, stainless steels and copper-nickel alloys and (2) the effects of heat treatment on localized corrosion. Excellent agreement with experimental data has been obtained for alloys in various environments, including acids, bases, oxidizing species, inorganic inhibitors, etc. Further, a probabilistic model has been established for predicting the long-term damage due to localized corrosion on the basis of short-term inspection results. This methodology is applicable to pitting, crevice corrosion, stress corrosion cracking and corrosion fatigue. Finally, a comprehensive model has been developed for predicting sensitization of Fe-Ni-Cr-Mo-W-N alloys and its effect on localized corrosion. As a vehicle for the commercialization of this technology, OLI Systems has developed the Corrosion Analyzer, a software tool that is already used by many companies in the chemical process industry. In process design, the Corrosion Analyzer provides the industry with (1) reliable prediction of the tendency of base alloys for localized corrosion as a function of environmental conditions and (2) understanding of how to select alloys for corrosive environments. In process operations, the software will help to predict the remaining useful life of equipment based on limited input data. Thus, users will also be able to identify process changes, corrosion inhibition strategies, and other control options before costly shutdowns, energy waste, and environmental releases occur. With the Corrosion Analyzer, various corrosion mitigation measures can be realistically tested in a virtual laboratory
Master crossover behavior of parachor correlations for one-component fluids
The master asymptotic behavior of the usual parachor correlations, expressing
surface tension as a power law of the density difference
between coexisting liquid and vapor, is analyzed for a
series of pure compounds close to their liquid-vapor critical point, using only
four critical parameters , , and ,
for each fluid.
... The main consequences of these theoretical estimations are discussed in
the light of engineering applications and process simulations where parachor
correlations constitute one of the most practical method for estimating surface
tension from density and capillary rise measurements
Calculation of liquid-liquid equilibrium of aqueous two-phase systems using a chemical-theory-based excess Gibbs energy model
Ion association in concentrated NaCI brines from ambient to supercritical conditions: results from classical molecular dynamics simulations
Highly concentrated NaCl brines are important geothermal fluids; chloride complexation of metals in such brines increases the solubility of minerals and plays a fundamental role in the genesis of hydrothermal ore deposits. There is experimental evidence that the molecular nature of the NaCl–water system changes over the pressure–temperature range of the Earth's crust. A transition of concentrated NaCl–H(2)O brines to a "hydrous molten salt" at high P and T has been argued to stabilize an aqueous fluid phase in the deep crust. In this work, we have done molecular dynamic simulations using classical potentials to determine the nature of concentrated (0.5–16 m) NaCl–water mixtures under ambient (25°C, 1 bar), hydrothermal (325°C, 1 kbar) and deep crustal (625°C, 15 kbar) conditions. We used the well-established SPCE model for water together with the Smith and Dang Lennard-Jones potentials for the ions (J. Chem. Phys., 1994, 100, 3757). With increasing temperature at 1 kbar, the dielectric constant of water decreases to give extensive ion-association and the formation of polyatomic (Na(n)Cl(m))(n-m )clusters in addition to simple NaCl ion pairs. Large polyatomic (Na(n)Cl(m))(n-m )clusters resemble what would be expected in a hydrous NaCl melt in which water and NaCl were completely miscible. Although ion association decreases with pressure, temperatures of 625°C are not enough to overcome pressures of 15 kbar; consequently, there is still enhanced Na–Cl association in brines under deep crustal conditions
Project TENDR: Targeting environmental neuro-developmental risks. the TENDR consensus statement
Children in America today are at an unacceptably high risk of developing neurodevelopmental disorders that affect the brain and nervous system including autism, attention deficit hyperactivity disorder, intellectual disabilities, and other learning and behavioral disabilities. These are complex disorders with multiple causes—genetic, social, and environmental. The contribution of toxic chemicals to these disorders can be prevented. Approach: Leading scientific and medical experts, along with children’s health advocates, came together in 2015 under the auspices of Project TENDR: Targeting Environmental Neuro-Developmental Risks to issue a call to action to reduce widespread exposures to chemicals that interfere with fetal and children’s brain development. Based on the available scientific evidence, the TENDR authors have identified prime examples of toxic chemicals and pollutants that increase children’s risks for neurodevelopmental disorders. These include chemicals that are used extensively in consumer products and that have become widespread in the environment. Some are chemicals to which children and pregnant women are regularly exposed, and they are detected in the bodies of virtually all Americans in national surveys conducted by the U.S. Centers for Disease Control and Prevention. The vast majority of chemicals in industrial and consumer products undergo almost no testing for developmental neurotoxicity or other health effects. Conclusion: Based on these findings, we assert that the current system in the United States for evaluating scientific evidence and making health-based decisions about environmental chemicals is fundamentally broken. To help reduce the unacceptably high prevalence of neurodevelopmental disorders in our children, we must eliminate or significantly reduce exposures to chemicals that contribute to these conditions. We must adopt a new framework for assessing chemicals that have the potential to disrupt brain development and prevent the use of those that may pose a risk. This consensus statement lays the foundation for developing recommendations to monitor, assess, and reduce exposures to neurotoxic chemicals. These measures are urgently needed if we are to protect healthy brain development so that current and future generations can reach their fullest potential
Phase Behavior of Aqueous Na-K-Mg-Ca-CI-NO3 Mixtures: Isopiestic Measurements and Thermodynamic Modeling
A comprehensive model has been established for calculating thermodynamic properties of multicomponent aqueous systems containing the Na{sup +}, K{sup +}, Mg{sup 2+}, Ca{sup 2+}, Cl{sup -}, and NO{sub 3}{sup -} ions. The thermodynamic framework is based on a previously developed model for mixed-solvent electrolyte solutions. The framework has been designed to reproduce the properties of salt solutions at temperatures ranging from the freezing point to 300 C and concentrations ranging from infinite dilution to the fused salt limit. The model has been parameterized using a combination of an extensive literature database and new isopiestic measurements for thirteen salt mixtures at 140 C. The measurements have been performed using Oak Ridge National Laboratory's (ORNL) previously designed gravimetric isopiestic apparatus, which makes it possible to detect solid phase precipitation. Water activities are reported for mixtures with a fixed ratio of salts as a function of the total apparent salt mole fraction. The isopiestic measurements reported here simultaneously reflect two fundamental properties of the system, i.e., the activity of water as a function of solution concentration and the occurrence of solid-liquid transitions. The thermodynamic model accurately reproduces the new isopiestic data as well as literature data for binary, ternary and higher-order subsystems. Because of its high accuracy in calculating vapor-liquid and solid-liquid equilibria, the model is suitable for studying deliquescence behavior of multicomponent salt systems
Volumetric Properties of the Mixture Phenol C6H6O + C9H12 Propylbenzene (LB2344, VMSD1212)
Volumetric Properties of the Mixture Phenol C6H6O + C10H14 Butylbenzene (LB2352, VMSD1111)
Volumetric Properties of the Mixture Phenol C6H6O + C8H10 Ethylbenzene (LB2348, VMSD1111)
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