Solubility of gases and solvents in silicon polymers: molecular simulation and equation of state modeling

Economou, Ioannis G.; Μakrodimitri, Zoi Α.; Kontogeorgis, Georgios M.; Tihic, Amra

doi:10.1080/08927020701280688

Cited by 17 publications

(7 citation statements)

References 25 publications

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“…In all cases, the temperature effect on the solubility is captured accurately for all gases, and so experimental data, UA predictions, and AA predictions are in agreement. Temperature effects on the solubility of gases in rubbery polymers have been discussed in detail by Economou et al 80 In the literature, simulation results for the solubility of light gases in PIB have been reported by Mu ¨ller-Plathe et al 41 and Gusev and Suter. 81 Mu ¨ller-Plathe et al 41 Suter 81 for the solubility of He, H 2 , Ar, O 2 , and N 2 in PIB overestimated the experimental data of van Amerongen 76 by 10-40 times.…”

Section: Solubility Of Pib To Small Moleculesmentioning

confidence: 99%

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Atomistic Simulation of the Sorption of Small Gas Molecules in Polyisobutylene

Tsolou¹,

Mavrantzas²,

Μakrodimitri³

et al. 2008

Macromolecules

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Polyisobutylene (PIB), an important elastomer with a low glass transition temperature, presents markedly low permeability properties to small-molecule penetrants compared to other elastomers. In the past, computer simulation approaches to explain this behavior have led to diffusivity and solubility calculations that, unfortunately, deviated significantly from the experimental values. We present here the results of a new simulation strategy which leads to accurate predictions of the solubility of four gases (He, Ar, N 2 , and O 2 ) in PIB, thus opening up the way toward understanding the molecular origin of the superior barrier properties of PIB. A critical element in the new approach is the introduction of a reliable united-atom model for PIB that can accurately reproduce its conformational characteristics and volumetric properties over a wide range of temperature conditions, thereby providing well-equilibrated representative PIB structures for subsequent permeability studies with a more accurate force field. To this, independent PIB configurations thoroughly pre-equilibrated with the new model are converted to all-atom PIB structures, re-equilibrated using the detailed COMPASS force field, and employed in a series of sorption runs for the estimation of the infinite dilution solubility coefficient, S 0 , of the small gas molecules. Simulation results for the solubility of He, Ar, N 2 , and O 2 in PIB at room temperature are found to reproduce experimental data with very good accuracy. Additional results at progressively higher temperatures show that the solubility of O 2 and Ar is always higher than that of N 2 and He, respectively. We also find that calculations based on a united-atom representation overestimate systematically the solubility of these gases, with the exception of He.

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Section: Solubility Of Pib To Small Moleculesmentioning

confidence: 99%

Section: Solubility Of Pib To Small Moleculesmentioning

confidence: 99%

Atomistic Simulation of the Sorption of Small Gas Molecules in Polyisobutylene

Tsolou¹,

Mavrantzas²,

Μakrodimitri³

et al. 2008

Macromolecules

Self Cite

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“…As can be seen, PDMS and PMHS were found to be completely soluble in the AG mixture over the whole range of temperatures investigated (298–383 K) while for P-1-D, that was found to be the case only at temperatures above 358 K. These measurements indicate that P-1-D and PMHS can be adequately dissolved into the AG mixture under Field A reservoir conditions. Under the Field A temperature, PDMS has a much higher cloud point pressure than other two polymers due to the energetic and entropic effects . In general, most of the polymers exhibit LCST (lower critical solution temperature) trends in the volatile hydrocarbon components and CO 2 .…”

Section: Resultsmentioning

confidence: 99%

“…Under the Field A temperature, PDMS has a much higher cloud point pressure than other two polymers due to the energetic and entropic effects. 45 In general, most of the polymers exhibit LCST (lower critical solution temperature) trends in the volatile hydrocarbon components and CO 2 . 25 As the temperature increases, a higher pressure is required to dissolve the polymer in a mixture.…”

Section: Energy and Fuelsmentioning

confidence: 99%

Experimental Study of Miscible Thickened Natural Gas Injection for Enhanced Oil Recovery

et al. 2017

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Hydrocarbon-miscible gas flooding typically involves injection of an associated gas (AG) mixture containing mainly methane (CH 4 ) enriched with light hydrocarbon fractions and possibly acid gases. The AG mixture has been recognized as an excellent candidate for miscible gas injection (MGI). However, in general, the viscosity of the AG at reservoir conditions is significantly lower than that of crude oil leading to an unfavorable mobility ratio and low volumetric sweep efficiency during flooding. This study assesses the suitability of a library of commercially available polymers to thicken AG as a means of mobility control. The focus of the study is on the Field A located in the Harweel cluster in southern Oman. First, soluble polymeric thickeners for an AG mixture (CH 4 60%, C 2 H 6 9%, C 3 H 8 6%, and CO 2 25%) were identified using a parallel gravimetric extraction technique combined with cloud point measurements. Then, the viscosity of the identified soluble polymeric candidates in AG mixture was measured in a capillary viscometer at reservoir conditions. Three polymers were found to be completely or partially soluble in the AG mixture at 377 K and 55 MPa including poly(1-decene) (P-1-D), poly(methyl hydro siloxane) (PMHS), and poly(dimethylsiloxane) (PDMS). P-1-D found to be an effective thickener in AG mixture under conditions relevant to Field A, i.e., high temperatures and pressures. The polymer is soluble in the concentration range of 1.5−9 wt%. The viscosity of the P-1-D-thickened AG mixture increased by 2.2−7.4 times greater than AG mixture viscosity at 358−377 K. Furthermore, reservoir condition core flooding experiments were performed to examine the effectiveness of P-1-D-thickened AG gas mixture flooding to enhance oil recovery. The thickened-AG mixture flooding resulted in delayed gas breakthrough and subsequently 10−12% additional oil recovery.

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“…ternary mixed solvent-polymer LLE; 26 . 34 Recent applications 33 38,39 In some cases the performance is somewhat less satisfactory in the presence of associating solvents, especially water ( Figure 14.17). aqueous polymer-solvent VLE and polymer blends.…”

Section: Parameters For Co-polymersmentioning

confidence: 99%

Application of SAFT to Polymers

Kontogeorgis

Folas

2009

Thermodynamic Models for Industrial Applications

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One of the most important first applications of SAFT was the description of phase equilibria of polymer mixtures and thus many of the applications of the original SAFT (or CK-SAFT) 1 included high-pressure phase equilibria for polyethylene and other polyolefins. Of the newest SAFT variants, PC-SAFT especially has been extensively applied to polymers, while applications of SAFT-VR and soft-SAFT to polymers have been reported as well. A variety of polymers and co-polymers have been considered, as well as different types of phase equilibria (VLE, LLE, SLLE, gas solubilities, etc.) and conditions (low and high pressures). Table 14.1 summarizes several applications of SAFT variants and Sections 14.3 and 14.4 will illustrate some applications, especially of simplified PC-SAFT. In Section 14.2 we will address an important issue when extending SAFT models (and other equations of state (EoS)) to polymers, i.e. how the parameters of polymers are obtained. Computational aspects are discussed in Appendix 14.B. Estimation of polymer parameters for SAFT-type EoS Estimation of polymer parameters for EoS: generalObtaining reliable SAFT parameters for polymers (and for other EoS as well) is a difficult task and currently an active research area. This is because methods employed for low-molecular-weight compounds cannot be used since critical properties and vapor pressure data are not available (or have no meaning) for polymers. Thus, indirect methods are needed and various approaches have been tested:

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Solubility of gases and solvents in silicon polymers: molecular simulation and equation of state modeling

Cited by 17 publications

References 25 publications

Atomistic Simulation of the Sorption of Small Gas Molecules in Polyisobutylene

Atomistic Simulation of the Sorption of Small Gas Molecules in Polyisobutylene

Experimental Study of Miscible Thickened Natural Gas Injection for Enhanced Oil Recovery

Application of SAFT to Polymers

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