Jarrell Richard Elliott

University of Akron · Department of Chemical and Biomolecular Engineering

A simple but approximate algorithm is described for computing second virial coefficients based on equilibrated molecular configurations that may be generated during any Monte Carlo or molecular dynamics simulation. The algorithm uses simple quadrature based on sampling every binary pair in the configuration and moving their center-center distances...

Scientific projects frequently involve measurements of thermophysical, thermochemical, and other related properties of chemical compounds and materials. These measured property data have significant potential value for the scientific community, but incomplete and inaccurate reporting often hampers their utilization. The present IUPAC Technical Repo...

In Paper I [J. R. Elliott, A. J. Schultz, and D. A. Kofke, J. Chem. Phys. 143, 114110 (2015)] of this series, a methodology was presented for computing the coefficients of a power series of the Helmholtz energy in reciprocal temperature, β, through density series based on cluster integral expansions. Previously, power series in β were evaluated by...

In this work, the isothermal-isochoric integration (ITIC) method is demonstrated as a viable method for vapor-liquid coexistence calculation by molecular simulation. Several tests are carried out to validate the method. The first group of tests utilizes self-consistent NIST REFPROP values to demonstrate that, in the absence of simulation uncertaint...

In response to the 10th Industrial Fluid Properties Simulation Challenge, we report viscosity (η) estimates obtained with equilibrium molecular dynamics for 2,2,4-trimethylhexane at 293 K and over a range of pressures (P) from 0.1 MPa to 1000 MPa. The Mie Potentials for Phase Equilibria (MiPPE) force field is utilized in this study, as a previous s...

An integral equation theory is developed for n-alkane chains ranging in carbon number from eight to infinity through an adaptation of the polymer referenced interaction site model (PRISM). Thermodynamic perturbation theory (TPT) is adapted as the basis for expressing the equation of state through the coupling parameter expansion (CPE) as an extensi...

Phthalate derivative plasticizers used in poly(vinyl chloride) (PVC) processing have been a subject of concern because of their possible toxicity. Hence, there is a growing interest toward new, nontoxic, “green” plasticizers. In this work, the performances of biobased plasticizers including esters of succinic, levulinic, oleic, and adipic acids wer...

Over the past decade, the Mie λ-6 (generalized Lennard-Jones) potential has grown in popularity due to its improved accuracy for predicting vapor-liquid coexistence densities and pressure compared to the traditional Lennard-Jones 12-6 potential. This manuscript explores the hypothesis that greater accuracy in characterizing the coexistence properti...

In response to the 10th Industrial Fluid Properties Simulation Challenge, we report viscosity (η) estimates obtained with equilibrium molecular dynamics for 2,2,4-trimethylhexane at 293 K and over a range of pressures (P) from 0.1 MPa to 1000 MPa. The Potoff force field is utilized in this study, as a previous study demonstrated that it provides re...

Over the past decade, the Mie λ-6 (generalized Lennard-Jones) potential has grown in popularity due to its improved accuracy for predicting vapor-liquid coexistence densities and pressure compared to the traditional Lennard-Jones 12-6 potential. This manuscript explores the hypothesis that greater accuracy in characterizing the coexistence properti...

MOSCED (Modified Separation of Cohesive Energy Density) is a particularly attractive model for infinite dilution activity coefficients because it offers intuitive insights into how to tune solvent-solute interactions to achieve optimized formulations. Unfortunately, only 133 compounds have been characterized with the MOSCED method. Available method...

The ability to predict transport properties (e.g., diffusivity, viscosity, and conductivity) is one of the primary benefits of molecular simulation. Although most studies focus on the accuracy of the simulation output compared to experimental data, such a comparison primarily tests the adequacy of the force field (i.e. the model). By contrast, the...

Guayule rubber production leaves >80% biomass as ground bagasse, which can be hydrolyzed to release sugars but also fermentation inhibitors. Here inhibitor generation and sugar conversion by the CO2-H2O pretreatment and enzyme hydrolysis were studied. Different pretreatment conditions: 550-4900 psi, 160-195 °C, 10-60 min and fixed 66.7% water, gene...

In this work, we provide a systematic study of CO2-water pretreatment of guayule biomass to optimize the residual ground bagasse from natural rubber extraction for hydrolysis and fermentation. Guayule biomass is mixed with water then loaded into a 250 mL reactor with exposure to a biphasic environment consisting of a CO2-rich vapor phase and water-...

This article provides a brief review of the model referred to as Step Potentials for Equilibria and Discontinuous Molecular Dynamics (SPEADMD) with observations that may be instructive in formulating the next generation of SAFT models. Effects of branches, fused spheres, rings, and molecular flexibility are demonstrated. The evolution of contributi...

Recent analyses of the third and fourth order perturbation contributions to the equations of state for square well spheres and Lennard-Jones chains show trends that persist across orders and molecular models. In particular, the ratio between orders (e.g., A 3/A 2, where Ai is the ith order perturbation contribution) exhibits a peak when plotted wit...

Cluster integrals are evaluated for the coefficients of the combined temperature- and density-expansion of pressure: Z = 1 + B 2(β) η + B 3(β) η 2 + B 4(β) η 3 + ⋯, where Z is the compressibility factor, η is the packing fraction, and the Bi (β) coefficients are expanded as a power series in reciprocal temperature, β, about β = 0. The methodology i...

In Paper I [A. F. Ghobadi and J. R. Elliott, J. Chem. Phys. 139(23), 234104 (2013)], we showed that how a third-order Weeks-Chandler-Anderson (WCA) Thermodynamic Perturbation Theory and molecular simulation can be integrated to characterize the repulsive and dispersive contributions to the Helmholtz free energy for realistic molecular conformations...

In this work, a new classical density functional theory is developed for group-contribution equations of state (EOS). Details of implementation are demonstrated for the recently-developed SAFT-γ WCA EOS and selective applications are studied for confined fluids and vapor-liquid interfaces. The acronym WCA (Weeks-Chandler-Andersen) refers to the cha...

Vapor pressure and liquid density are used to characterize step potentials for fluorinated, chlorinated, brominated, and iodinated hydrocarbons, along with a variety other compounds, bringing the transferable database to 339 training compounds, 112 of which are added in this manuscript, and 25 “validation” compounds. The potentials were characteriz...

Polymeric mixtures of hydrocarbons and alcohols have been simulated with discontinuous potential models to characterize the Helmholtz energy of the repulsive reference fluids. This quantity is equivalent to the athermal mixture entropy. The reference compressibility factor and Helmholtz free energy have been correlated for various molecular structu...

In this work, we aim to develop a version of the Statistical Associating Fluid Theory (SAFT)-γ equation of state (EOS) that is compatible with united-atom force fields, rather than experimental data. We rely on the accuracy of the force fields to provide the relation to experimental data. Although, our objective is a transferable theory of interfac...

Over the last 10 y ears we have taught a one credit Project Management and Teamwork course that is taken four times (once each year) by every student in the Chemical Engineering and Corrosion Engineering programs. The course work focuses on the completion of a laboratory based design project using effective teaming skills. The teams are vertically...

Molecular simulation has become an indispensable tool in developing theories to describe fluid properties. Ideally, atomistic detail applied in the simulation is sufficient to characterize the properties of interest and theories are refined until they are consistent with the details of the simulations. Currently, the leading theory in the predictio...

This work characterizes fluid equations of state for many common polymers from small oligomers to the infinite chain limit. The methodology applies the formalism of discontinuous molecular dynamics (DMD) and thermodynamic perturbation theory (TPT) previously developed for polyethylene [1,2]. Oligomers with each structure are simulated for a series...

We have previously demonstrated how combination of Discontinuous Molecular Dynamics (DMD) and Thermodynamic Perturbation Theory (TPT) can be employed to characterize the entire phase diagram from molecular simulations. Nevertheless, the precision of that characterization in the (nonanalytic) critical region is unavoidably limited by the analytic be...

The compressed liquid density was studied using step potential models to improve understanding of what is necessary for a potential model to achieve an accurate description. In general, four isochores were for each compound. Properties for spherical molecules and n-alkanes through dodecane were available to high reduced pressures and temperatures f...

An effective combination of Discontinuous Molecular Dynamics (DMD) simulation and second order Thermodynamic Perturbation Theory (TPT) can be employed to simulate the entire phase diagram and also to offer a rigorous procedure for evaluating the perturbation contributions of any SAFT-like equation of state (EOS). In DMD/TPT methodology, the atherma...

Discontinuous molecular dynamics (DMD) simulation and thermodynamic perturbation theory (TPT) have been used to study thermodynamic properties for organic compounds. The aim is to infer transferable intermolecular potential models based on correlating the vapor pressure and liquid density. The combination of DMD/TPT generates a straightforward glob...

The Step Potential for Equilibria and Dynamics (SPEAD) model, which is a combination of discontinuous molecular dynamics simulation and thermodynamic perturbation theory, has been used to study the thermodynamic equilibrium properties of potential biofuel blending compounds. Step potentials and site sizes for predicting vapor pressures and liquid d...

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An effective combination of Discontinuous Molecular Dynamics (DMD) and second order Thermodynamic perturbation Theory (TPT) can be employed to simulate the entire Equation of State (EOS) of pure components and also to offer a rigorous procedure to evaluate the perturbation contributions of any SAFT-like EOS. Based on DMD/TPT methodology, Elliott an...

The solubility of sulfur dioxide (SO(2)) and carbon dioxide (CO(2)) at P = 1 bar in a series of imidazolium-based room-temperature ionic liquids (RTILs) is calculated by Monte Carlo simulation in NPT ensemble using the OPLS-UA force field and Widom particle insertion method. The studied ILs were 1-butyl-3-methylimidazolium ([bmim](+)) tetrafluorobo...

SAFT models are generally written as a perturbation series of the Helmholtz energy with reciprocal temperature as the argument. The perturbation coefficients are then functions of density and molecular size. The variation of the perturbation coefficients with molecular size is given primarily by Wertheim's theory 0030, 0035, 0040 and 0045, but ther...

J. Richard Elliot, the University of Akron, shared his views on the adoption of a simple approach to explain complexation of hydrogen bonding to new chemical engineering students. The approach emphasized computations and introduced the vocabulary of solution thermodynamics. A simplified version of the 'Modified Separation of Cohesive Energy Density...

In this work, we have interpolated the results of discontinuous molecular dynamic (DMD) simulation at individual state points with a form that is applicable in the critical region. These results take the form of contributions to the Helmholtz energy expressed by thermodynamic perturbation theory (TPT). In performing the interpolation, a new functio...

Carbon dioxide explosion is used for pretreatment of guayule biomass. Effect of biomass loading is evaluated as well as co solvent effect. It is shown that a medium load of biomass will be most efficient while water content of 20% volumetric, can lead to 3 times more sugar concentration in further enzyme hydrolysis. Further experimentation shows th...

Reference fluid simulations are combined with a mean field correction for attractive effects to achieve a correlation for diffusivity of unentangled species over a wide range of density, temperature, and molecular weight. Reference fluids are composed of hard united atom descriptions including branching, rings, bond angles, and chain length. The mo...

External fields can be used to impose density profiles in inhomogeneous fluids and interfacial phenomena1. In this study an electric field has been imposed on 1372 hard spheres through 20 negative point charges and 20 positive charges. Also, the effect of partial charges was investigated on a polyelectrolyte with implicit and explicit solvent. Long...

Transferable step potentials are characterized for 39 carboxylic acids. The reference potential is treated with discontinuous molecular dynamics, including detailed molecular structure. Thermodynamic perturbation theory is used to interpret the simulation results and to provide an efficient basis for molecular modeling and characterization of the a...

Rosenfeld has suggested a relationship between the self-diffusivity and the entropy departure function Δs = (S-Sid)/R.[1] The suggested correlation is: ρ⅓D/T ~ Bexp(A*Δs) This relationship is largely empirical, but it has been investigated by Mittal et al.[2] They found that the correlation was quite accurate for hard spheres and Lennard-Jone...

External fields can be used to impose density profiles in inhomogeneous fluids and interfacial phenomena1.[1] In this study an electric field has been imposed on 1372 hard spheres through 20 negative point charges and 20 positive charges. Also, the effect of partial charges was investigated on a polyelectrolyte with implicit and explicit solvent.[2...

Group contribution correlations are presented for the boiling temperatures at (101.33 and 1.33)kPa and for critical temperature applicable to a broad range of organic compounds. The group contributions are based on UNIFAC groups to facilitate simultaneous group identification for estimation of activity coefficients. These correlations recognize a f...

Polymeric mixtures of hydrocarbons, alcohols have been simulated with discontinuous potential models to characterize the Helmholtz energy of the repulsive reference fluids (A0) along with the first and second order perturbation contributions (A1, A2) as functions of density and composition. Taken together, these terms generate a complete equation o...

Mixtures of hydrocarbons have been simulated with discontinuous potential models to characterize the Helmholtz energy of the repulsive reference fluids (A0) as functions of density and composition. A previous study focused on methane, ethane, propane, n-butane, n-hexane, n-heptane, n-decane, and benzene.[1] Unfortunately, a slight inconsistency was...

The teaching toolbox described by Elliott and Lira (2000)1 has been expanded to include three new tools: molecular simulation, ConcepTesting, and a test do-over policy. The previous list of tools included: detailed derivations (e.g. Maxwell's relations), computational tools (calculator and xls), projects, homework, analogies, examples, tours, tests...

The present work examines the accuracy of the SPEADMD molecular simulation methodology in correlating experimental data relative to a standard low-pressure database for testing VLE models. The database contains 104 binary systems categorized according to polarity and ideality. Although the database is somewhat small, it covers a broad range of chem...

The group contribution methodology developed by Elliott and Natarajan has been extended to the statistical associating fluid theory (SAFT) and perturbed-chain statistical associating fluid theory (PC-SAFT) equations of state (EOS). Thermodynamic properties were correlated and predicted for a database of 878 compounds, including associating compound...

Molecular simulation has made rapid progress in recent years, especially as a research tool. For example, recent results from the Industrial Fluid Properties Simulation Collaborative (IFPSC) have shown that simulation results can rival experimental measurements in accuracy, exposing flawed data and extending limited data. Demonstrations of fundamen...

The step potential equilibria and discontinuous molecular dynamics (SPEADMD) model is adapted for characterizing the interaction potentials of perfluorocarbons and their mixtures with n-alkanes. We seek to explain the peculiar behavior of these systems, especially with regard to the unfavorable mixing behavior. The methodology is based on discontin...

Discontinuous molecular dynamics is combined with thermodynamic perturbation theory to provide an efficient basis for characterising molecular interactions based on vapour pressure and liquid density data. Several prospective potential models are discretised to permit treatment by Barker–Henderson perturbation theory. The potentials are characteris...

The classical problem of 1,3-butadiene recovery from steam cracker C4 hydrocarbons is reconsidered using modern tools of quantum mechanics and molecular simulation. The effectiveness of N,N-dimethylformamide (DMF) and acetonitrile (ACN) to act as extractive-distillation solvents is explored with an emphasis on the predictive capability of various m...

Transferable potentials for the hydrogen bonding interactions of alcohols with amines are characterized. These systems exhibit anomalously strong solvation interactions that make the formalism of discontinuous potentials (the SPEADMD model) especially advantageous relative to point charge potential models. Exothermic heats of mixing are observed al...

Discontinuous molecular dynamics simulation and thermodynamic perturbation theory have been used to study the thermodynamic and transport properties of a large number of organic compounds. The fundamental basis of the approach relies on a stepwise characterization of the disperse interactions and blister potentials for hydrogen bonding. It has been...

We present the results of extensive new molecular dynamic (MD) simulations in the one-phase region for square well fluids with well widths λ = 1.10, 1.15, 1.20, 1.25, 1.375, 1.50, 1.75, 1.90, 2.0, and 2.10. These data have been used in developing a crossover equation of state (CR EOS) for square-well fluids with well widths 1.1 ≤ λ ≤ 2.1. The CR EO...

The methodology of Elliott and Natarajan (J. R. Elliott, Jr., R. N. Natarajan, Ind. Eng. Chem. Res. 41 (2002) 1043) has been applied to statistical associating fluid theory (SAFT) (S. H. Huang, M. Radosz, Ind. Eng. Chem. Res. 22 (1990) 2284) and perturbed-chain statistical associating fluid theory (PC-SAFT) (J. Gross, G. Sadowski, Ind. Eng. Chem. R...

The development of transferable force fields for n-alkanes has enabled molecular-dynamics simulation of the reference (A0) and perturbation (A1,A2) terms in thermodynamic perturbation theory (TPT) over a broad range of chain length. The implied equations of state yield 9.1% average error in vapor pressure and 4.7% error in liquid density for compou...

The vapor pressure and liquid density of 11 amines, 5 primary amides, 9 acetates, and 15 ketones are studied to characterize transferable step potential models. Discontinuous molecular dynamics simulations are performed for reference potentials with details of the molecular structure and bond lengths. The simulation results are interpreted with the...

Diffusion of methane and argon mixtures through single crystal membranes is studied using the Dual-Control Volume-Grand Canonical Molecular Dynamics method. This study focuses on understanding the impact of crystal structure on surface resistance and membrane performance by comparing diffusion through silicalite, mordenite, AlPO4-5 and ZSM-12. Resu...

The vapor pressure and liquid density of 12 aromatic and 11 naphthenic hydrocarbons are studied to characterize transferable step potential models. Discontinuous molecular dynamics simulations are combined with thermodynamic perturbation theory to provide the basis for molecular modeling. Since the attractive forces appear as perturbations in this...

Diffusion of methane and argon mixtures through the silicalite single-crystal membrane is studied using the dual-control volume-grand canonical molecular dynamics method to understand how surface resistances alter selectivity and permeance. Comparison of results from intracrystalline transport and entrance simulations for binary mixtures of CH4 and...

Diffusion of methane and argon mixtures through the silicalite single-crystal membrane is studied using the dual-control volume-grand canonical molecular dynamics method to understand how surface resistances alter selectivity and permeance. Comparison of results from intracrystalline transport and entrance simulations for binary mixtures of CH4 and...

The Step Potential Equilibria And Dynamics (SPEAD) model provides a basis for molecular modeling of thermodynamic and transport properties. It is based on Discontinuous Molecular Dynamics (DMD) and second order Thermodynamic Perturbation Theory (TPT). DMD simulation is applied to the repulsive part of the potential, complete with molecular details...

The Step Potential Equilibria And Dynamics (SPEAD) model provides a basis for molecular modeling of thermodynamic and transport properties. It is based on Discontinuous Molecular Dynamics (DMD) and second order Thermodynamic Perturbation Theory (TPT). DMD simulation is applied to the repulsive part of the potential, complete with molecular details...

The variation of surface resistances to diffusion of molecules through the silicalite single-crystal membranes as a function of permeants has been investigated using the Dual Control Volume-Grand Canonical Molecular Dynamics method. For this purpose three spherical molecules, CH4, Ar, and CF4, have been selected. This selection enabled the study of...

Discontinuous molecular dynamics simulation and thermodynamic perturbation theory have been used to study thermodynamic and transport properties for hydrocarbons and oxygenated compounds. The fundamental basis of the method relies on a stepwise characterization of the disperse interactions and Wertheim potentials for the hydrogen bonding. The study...

The effect of hydrogen bonding on the phase behavior of binary polymer blends of poly(ethylene covinyl alcohol) (EVOH) with poly(n-butyl methacrylate) (PBMA) and poly(4-vinyl pyridine) (PVPy) was studied by Fourier transform infrared spectroscopy-attenuated total reflectance (FTIR/ATR). The association model of Painter, Coleman, and co-workers was...

We develop a crossover equation of state (EOS) for square-well fluids with varying well width. This equation yields the exact second and third virial coefficients, and accurately reproduces first-order (high-temperature) perturbation theory results. In addition, this EOS yields the correct scaling exponents near the critical point. We perform exten...

Discontinuous molecular dynamics simulations and thermodynamic perturbation theory have been used to study thermodynamic properties for chain molecules. A multistep potential model is considered in this work through characterization of the vapor pressure and saturated liquid density for the n-alkanes from ethane to octane. The multistep potential m...

The diffusion process of methane in a silicalite single-crystal membrane has been investigated using the Dual Control Volume-Grand Canonical Molecular Dynamics method. Simulations of full-membrane transport and the three individual contributions that comprise the overall process (entrance to the pores, intra-crystalline diffusion, and exit from the...

Vapor pressure, density, and internal energy data from the literature are correlated in terms of the intermolecular interactions as represented by stepwise potential energies. Discontinuous molecular dynamics simulations are performed for united atom hard chain models of ethane, n-butane, n-hexane, n-octane, and benzene. Assuming square-well attrac...

A methodology is presented for applying the Elliott−Suresh−Donohue (ESD) equation of state to polymer solutions based on knowledge of the polymer's molecular structure. Group contributions to the ESD shape parameter are presented for 88 functional groups to complement the existing group contribution methods for the solubility parameter and molar vo...

Discontinuous Molecular Dynamics (DMD) and Thermodynamic Perturbation Theory (TPT) have been used to study square-well (SW) chain molecules with variable well-width SW potentials. Well widths of 1.5, 1.8, and 2.0 are considered for united atom models of ethane, n-hexane, and n-octane. The properties studied are the acentric factor, vapor pressure,...

We report vapor−liquid equilibrium data for the system dimethyl ether (DME) + 2-propanol at 323.45, 348.45, and 373.45 K and for the system dimethyl ether + 2-propanol + water at 323.25, 348.05, and 373.15 K. The experimental data are correlated using the Peng−Robinson equation of state and the Elliott−Suresh−Donohue equation of state. We explore t...

Vapor–liquid equilibria data from the literature for the system benzene+isopropanol are reviewed in detail. The data span a pressure range from 0.1 to 4.1MPa, and indicate azeotropic behavior with the composition of the azeotrope shifting from being benzene-rich at low pressure to isopropanol-rich at high pressure. We attribute this behavior to the...

The first part of this paper is a review of experimental methods and the high-pressure phase behavior of dimethyl ether systems for which data have been published between 1932 and 1999. For the systems investigated, the references, temperatures, pressures, cell volumes, and experimental procedures are reported. The second part of this paper is high...

For many proposed equations of state for fluids composed of chain-like molecules, the compressibility factor is related to the chain number concentration only through the total monomer concentration. For these theories, the virial coefficients do not scale correctly with the chain molecular weight in the long chain limit, which can lead to a poor d...

High-pressure vapor-liquid equilibrium (VLE) data for the systems CO{sub 2} + methanol at 313.05 K, CO{sub 2} + ethanol at 323.55, 325.15, and 333.35 K, R-22 (chlorodifluoromethane) + ethanol at 343.25, 361.45, and 382.45 K, and R-22 + ethanol + water at 351.55, 362.65, and 371.85 K are obtained using a circulation-type VLE apparatus. The apparatus...

Vibrating square well (SW) 2-mer, 4-mer, and 8-mer with average reduced bond lengths of 0.97±0.03, 0.60±0.03, and 0.40±0.03 were studied by discontinuous molecular dynamics (DMD) simulation in the NVE ensemble. Average bond angles for the reduced bond length of 0.4 were constrained to 127±16° while the longer bond lengths were freely jointed. Vapor...

Results of molecular dynamics (MD) simulations on square-well fluids with λ=1.25, 1.375, 1.5, 1.75, and 2.0 are presented. The calculation of vapor-liquid equilibrium was performed by isochoric integration of the liquid NVE data to obtain the free energy of the liquid and equating this to the vapor free energy from a modified virial equation. The s...

The download here provides: (1) an outline of the text broken down according to Units (2) the preface to the text, outlining key emphases relative to similar texts (3) the table of contents (4) excerpts of sample problems illustrating the integration of computational tools with instruction (5) the subject index. Furthermore, you can access numerous...

Chemical vapor deposition (CVD) of carbon by methane pyrolysis onto a nonporous graphite rod was studied experimentally in a hot-wall, laminar-flow reactor and theoretically by finite-element modeling. Reactor pressure ranged from 10 to 40 torr, control temperature from 1,000 to 1,100°C, and methane was diluted with H2, Ar, or N2. The average resid...

Development of a special molecular dynamics algorithm (discontinuous molecular dynamics with bonding) was previously reported for simulating molecules via potentials with small square-well potential bonding sites that mimic hydrogen bonding. The present study extends this approach to fluids composed of two new molecular models and focuses especiall...

A simplification of Wertheim's theory is described by which the extents of association of all species may be efficiently determined by solution of a single nonlinear equation rather than a nonlinear system of equations. This simplification should facilitate the implementation of Wertheim's theory into chemical engineering process simulators for equ...

Presented is a simple but definitive demonstration of the accuracy of the concepts underlying Wertheim's thermodynamic perturbation theory (TPT) as applied to strongly interacting polymer blends. The experimental system is simple enough to provide a clear indication of the specific role of screening of the hydrogen-bonding site relative to the exte...

The partitioning of the H2S scavengers/biocides, glutaraldehyde and acrolein, between the oil and the aqueous phases has been determined. The effect of the presence of salt on the partition coefficients has also been studied for salt concentrations from 0 wt% to 10 wt%. Acrolein was found to partition 47% to 66%, and glutaraldehyde 0.2% to 0.3%, to...