Molecular-based equations of state for associating fluids: A review of SAFT and related approaches

Industrial and Engineering Chemistry Research

Volumn 40, Issue 10, 2001, Pages 2193-2211

  Muller E A ^a   Gubbins, K E ^b  

^a UNIVERSIDAD SIMÓN BOLÍVAR   (Venezuela)

^b North Carolina State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROLYTES; EQUATIONS OF MOTION; MIXTURES; PHASE EQUILIBRIA; POLYMERS;

STATISTICAL ASSOCIATING FLUID THEORY (SAFT);

FLUIDS;

AMPHOPHILE; ELECTROLYTE; PETROLEUM DERIVATIVE; POLYMER; WATER;

EQUATION; FLUID DYNAMICS; STATISTICAL ANALYSIS;

AQUEOUS SOLUTION; CHEMICAL ENGINEERING; CHEMICAL REACTION KINETICS; LIQUID CRYSTAL; MISCIBILITY; MOLECULAR DYNAMICS; POLYMERIZATION; REVIEW; SUPERCRITICAL FLUID EXTRACTION; THEORY;

EID: 0035897469     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie000773w     Document Type: Review

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131. Simulation of hard triatomic and tetratomic molecules. A test of associating fluid theories
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176. Predicting the high-pressure phase equilibria of binary aqueous solutions of 1-butanol, n-butoxyethanol and n-decylpentaoxyethylene ether (C10E5) using the SAFT-HS approach
177. Closed-loop phase equilibria of a symmetrical associating mixture of square-well molecules examined by Gibbs ensemble Monte Carlo simulation
178. Phase-behavior of LCST and UCST solutions of branchy copolymers - Experiment and SAFT modeling
179. Phase equilibria of binary and ternary n-alkane solutions in supercritical ethylene, 1-butene, and ethylene plus 1-butene - Transition from type-A through LCST to U-LCST behavior predicted and confirmed experimentally
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189. Theory of phase equilibria in associating systems: Chain and ring aggregates, amphiphiles, and liquid crystals
190. An examination of the cloud curves of liquid-liquid immiscibility in aqueous solutions of alkyl polyoxyethylene surfactants using the SAFT-HS approach with transferable parameters
191. Thermodynamics of ternary mixtures exhibiting tunnel phase behaviour. 3. Hexane-hexamethyldisiloxane-perfluorohexane
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198. Study on ionic surfactant solutions by SAFT equation incorporated with MSA
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210. A comparison of density functional and integral equation theories vs Monte Carlo simulations for hard sphere associating fluids near a hard wall
211. Structure and phase transitions in a network-forming associating Lennard-Jones fluid in a slit-like pore: A density functional approach
212. Phase transitions in an associating, network-forming, Lennard-Jones fluid in slit-like pores. II. Extension of the density functional method
213. Phase behavior of associating two- and four-bonding sites Lennard-Jones fluid in contact with solid surfaces
214. Application of the density functional method to study phase transitions in an associating Lennard-Jones fluid absorbed in energetically heterogeneous slit-like pores
215. Binary associating fluid mixtures against a hard wall: Density functional theory and simulation
216. A perturbation density-functional theory for polyatomic fluids. 1. Rigid molecules
217. A perturbation density-functional theory for polyatomic fluids. 2. Flexible molecules
218. A perturbation density-functional theory for polyatomic fluids. 3. Application to hard chain molecules
219. Predictive models for interfacial properties of associating systems. A statistical thermodynamic approach
220. Gas-liquid nucleation in associating fluids
221. Effect of the power series dispersion term on the pressure-volume behavior of statistical associating fluid theory
222. Density-tuned polyolefin phase equilibria. 2. Multicomponent solutions of alternating poly(ethylene propylene) in subcritical and supercritical olefins - Experiment and SAFT model
223. Comparison of Sanchez-Lacombe and SAFT model in predicting solubility of polyethylene in high-pressure fluids
224. P-v-T properties of alternating poly(ethylene-propylene) liquids
225. Prediction of the properties of model polymer solutions and blends
226. Calculation of vapor-liquid equilibria of polymer solutions using the SAFT equation of state
227. Copolymer SAFT modeling of phase behavior in hydrocarbon-chain solutions: Alkane oligomers, polyethylene, poly(ethylene-co-olefin-1), polystyrene, and poly(ethylene-co-styrene)
228. Equation of state modeling of phase equilibrium in the low-density polyethylene process: The Sanchez-Lacombe, statistical associating fluid theory, and polymer Soave-Redlich-Kwong equations of state
229. Properly model polymer processes
230. Phase behavior of binary ethylene-propylene copolymer solutions in subcritical and supercritical ethylene and propylene
231. Calculating copolymer solution behavior with statistical associating fluid theory
232. Cosolvent effect on the phase behavior of poly(ethylene-co-acrylic acid) butane mixtures
233. Strengths and limitations of SAFT for calculating polar copolymer-solvent phase behavior
234. Phase equilibria of dilute poly(ethylene-co-1-butene) solutions in ethylene, 1-butene, and 1-butene plus ethylene
235. Phase behavior of poly(ethylene-cohexene-1) solutions in isobutane and propane
236. Phase behavior of telechelic polyisobutylene (PIB) in subcritical and supercritical fluids. 2. PIB size, solvent polarity, and inter-association and intraassociation effects for blank, monohydroxy, and dihydroxy PIB(11k) in ethane, propane, carbon dioxide, and dimethyl ether
237. Phase behavior of telechelic polyisobutylene in subcritical and supercritical fluids. 3. 3-arm-star PIB-(4k) as a model trimer for monohydroxy, and dihydroxy PIB(1k) in ethane, propane, dimethyl ether, carbon dioxide, and chlorodifluoromethane
238. High-pressure, molecular weight-dependent behavior of (co)polymersolvent mixtures - Experiments and modeling
239. Phase behavior of telechelic polyisobutylene (PIB) in subcritical and supercritical fluids. 1. Inter-association and intra-association effects for blank, monohydroxy, and dihydroxy PIB(1k) in ethane, propane, dimethyl ether, carbon dioxide, and chlorodifluoromethane
240. Phase behavior of poly(ethylene-1-butene) in subcritical and supercritical propane - Ethyl branches reduce segment energy and enhance miscibility
241. Calculating poly(ethyleneco-acrylic acid)-solvent phase behavior with the SAFT equation of state
242. Phase equilibria of saturated and unsaturated polyisoprene in sub- and supercritical ethane, ethylene, propane, propylene, and dimethyl ether
243. Poly(ethylene-co-butyl acrylate). Phase behavior in ethylene compared to the poly(ethylene-co-methyl acrylate)-ethylene system and aspects of copolymerization kinetics at high pressures
244. How the solute polydispersity affects the cloud-point and coexistence pressures in propylene and ethylene solutions of alternating poly(ethyleneco-propylene)
245. Short chain branching effest on the cloud-point pressures of ethylene copolymers in subcritical and supercritical propane
246. 2 at high pressures: Experiments and modeling
247. 2-methyl methacrylate system
248. Fluid-liquid and fluid-solid transitions of poly(ethylene-co-octene-1) in supercritical ethylene solutions
249. SAFT modeling of inert-gas effects on the cloud point pressures in ethylene copolymerization systems: Poly(ethylene-co-vinyl acetate) + vinyl acetate + ethylene and poly(ethylene-co-hexene-1) + hexene-1 + ethylene with carbon dioxide, nitrogen, or n-butane
250. Fluid-liquid and fluid-solid transitions of poly(ethylene-co-octene-1) in suband supercritical propane solutions
251. Finite and infinite dilution activity coefficients in polycarbonate systems
252. Prediction of binary and ternary diagrams using the statistical associating fluid theory (SAFT) equation of state
253. 2 using SAFT equation of state
254. Thermodynamics of liquid mixtures of xenon with alkanes: (Xenon + ethane) and (xenon + propane)
255. Thermodynamics of liquid mixtures of xenon with alkanes: (Xenon + n-butane) and (xenon + isobutane)
256. Supercritical toluene-petroleum pitch mixtures: Liquid-liquid equilibria and SAFT modeling
257. Extraction of petroleum pitch with supercritical toluene: Experiment and prediction
258. Extraction of petroleum pitch with supercritical toluene: Experiment and prediction
259. 2 and bitumen systems
260. 2
261. Molecular-thermodynamic framework for asphaltene-oil equilibria
262. Molecular thermodynamics of asphaltene precipitation in reservoir fluids
263. Phase behavior of polymers in supercritical fluid solvents
264. 2. Use of BACK to modify SAFT in order to enable density and phase equilibrium calculations connected to gas-extraction processes
265. High-pressure phase behavior of the systems polyethylene + ethylene and polybutene + 1-butene
266. Phase behavior of poly(1,1-dihydroperfluorooctylacrylate) in supercritical carbon dioxide
267. Measurement and modelling of high-pressure phase equilibria in the systems poly(ethylene glycol) (PEG)-propane, PEG-nitrogen and PEG-carbon dioxide
268. Single-stage fractionation of poly(ethylene-covinyl acetate) in supercritical ethylene with SAFT
269. Phase equilibria of poly(ethylene-co-vinyl acetate) copolymers in subcritical and supercritical ethylene and ethylene-vinyl acetate mixtures
270. Fractionation of polystyrene with supercritical propane and ethane - Characterization, semibatch solubility experiments, and SAFT simulations
271. Modeling the separation of polydisperse polymer systems by compressed gases
272. Solubilities of solid polynuclear aromatics (PNAS) in supercritical ethylene and ethane from statistical associating fluid theory (SAFT) - Toward separating PNAS by size and structure
273. Vapor-liquid equilibria for carbon dioxide and 1-methylnaphthalene - Experiment and correlation
274. Phase behavior and modeling of supercritical carbon dioxide-organic acid mixtures
275. A comparison of molecular-based models to determine vapor-liquid phase coexistence in hydrogen fluoride
276. Predicting the phase equilibria of mixtures of hydrogen fluoride with water, difluoromethane (HFC-32), and 1,1,1,2-tetrafluoroethane (HFC-134a) using a simplified SAFT approach
277. Prediction of phase equilibria for binary systems of hydrogen chloride with ethane, propane and n-dodecane
278. Phase equilibria in systems containing o-cresol, p-cresol, carbon dioxide and ethanol at 323.15-473.15K and 10-35 MPa
279. (Methanol plus ethene) - Phase behavior and modeling with the SAFT equation of state
280. 2O system using the SAFT equation of state
281. SAFT prediction of the vapour-liquid equilibria of mixtures containing carbon dioxide and aqueous monoethanolamine or diethanolamine
282. 2-acrylic acid
283. Correlation of liquid-liquid phase equilibria using the SAFT equation of state
284. Prediction of liquid-liquid equilibria in ternary mixtures from binary data
285. Influence of pressure on the LLLE in water plus n-alkyl polyoxyethylene ether plus n-alkane systems
286. Modeling of solid-liquid equilibria in naphthalene, normal alkane and polyethylene solutions
287. Vapor-liquid equilibria in ternary mixtures of water alcohol nonpolar gases
288. A group contribution equation of state for associating mixtures
289. High-pressure phase equilibrium modeling of mixtures containing associating compounds and gases
290. Lattice fluid hydrogen-bonding model with a local segment density
291. An equation of state for associating fluids
292. Vapor-liquid equilibria for alcohol/hydrocarbon systems using the CPA equation of state
293. Correlation of liquid-liquid equilibria for alcohol/hydrocarbon mixtures using the CPA EoS
294. Prediction of phase equilibria in binary aqueous systems containing alkanes, cycloalkanes, and alkenes with the cubic-plus-association equation of state
295. Multicomponent phase calculations for water-methanol-alkane mixtures
296. Water/hydrocarbon phase equilibria using the thermodynamic perturbation theory
297. Phase equilibria for systems containing hydrocarbons, water and salt: An extended Peng-Robinson equation of state
298. A modified UNIQUAC model that includes hydrogen bonding
299. Activity coefficients of associating mixtures by group contribution
300. A simplified SAFT equation of state for associating compounds and mixtures
301. Efficient implementation of Wertheim's theory for multicomponent mixtures of polysegmented species
302. Phase equilibria in polymer solutions - Block algebra, simultaneous flash algorithm coupled with SAFT equation of state, applied to single-stage supercritical antisolvent fractionation of polyethylene
303. Supercritical antisolvent fractionation of polyethylene simulated with multistage algorithm and SAFT equation of state staging leads to high selectivity enhancements for light fractions
304. Analytic and fast numerical solutions and approximations for cross-association models within statistical association fluid theory
305. Equations of state for hydrogen bonding systems
306. Equations of state for monomers and polymers
307. Molecular modeling in the search of improved equation of state
308. Equation of state description of thermodynamic properties of nearcritical and supercritical water
309. Associating models and mixing rules in equations of state for water/hydrocarbon mixtures
310. Calculation of phase equilibria in random copolymer systems
311. Comparison of perturbed hard-sphere-chain theory with statistical associating fluid theory for square-well fluids
312. Extensions and applications of the SAFT equation of state to solvents, monomers, and polymers
313. Applications of molecular simulation
314. Theory and simulation of associating liquid mixtures. 2