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DOE OSTI2020

First Ever Polymer Flood Field Pilot to Enhance the Recovery of Heavy Oils on Alaska North Slope – Producer Responses and Operational Lessons Learned

The US Department of Energy and Hilcorp Alaska, LLC are jointly cosponsoring a field pilot project entitled “First Ever Field Pilot on Alaska’s North Slope to Validate the Use of Polymer Floods for Heavy Oil Enhanced Oil Recovery (EOR).” The objective of this pilot is to perform a field experiment to validate the use of an advanced polymer flooding technology to unlock the vast heavy oil resources on Alaska North Slope (ANS). Two pairs of horizontal injection and production wells have been deployed in an isolated fault block of the Schrader Bluff heavy oil reservoir at the Milne Point Field to conduct a polymer flood pilot which was designed to acquire field performance data to optimize polymer flood design in the Schrader Bluff heavy oil reservoirs on ANS. Hydrolyzed polyacrylamide (HPAM) polymer injection started on August 28, 2018 using a custom made polymer mixing and pumping unit. Polymer solution properties such as concentration, viscosity, and filter ratio, have been closely monitored and adjusted as necessary. Operational procedures have been improved to ensure adequate injectivity and polymer propagation through the formation. Oil and water production is tested frequently to monitor water cut performance, and produced water is sampled and analyzed for polymer content. Tracers were pumped pre and post polymer injection startup to compare polymer flood breakthrough timing and sweep efficiency. Polymer injectivity of the horizontal wells drilled in the Schrader Bluff NB sand is found to be sufficient to replace the reservoir production voidage although there were some declines as high viscosity polymer swept the near wellbore region. Production data show significant reduction in water cut and the oil production rate has stabilized. No polymer production has been confirmed from the two horizontal producers after 22 months of polymer injection into the two supporting horizontal injectors. Tracer data show very low sweep efficiencies with waterflood alone, whereas significant improvement has been achieved with polymer flood. Many operational lessons have been learned and improvements have been made regarding polymer mixing, pumping, and onsite quality control, particularly in a challenging Arctic environment. Adequate polymer injection rate can be achieved with diligent monitoring and quality assurance of the properties of the injected polymer solution.

Ning, Samson↗

DOE OSTI2020

First Ever Polymer Flood Field Pilot To Enhance The Recovery Of Heavy Oils On Alaska’s North Slope - Pushing Ahead One Year Later

In June 2018 the team embarked on an ambitious project to address the slow development pace of Alaska’s 20+ billion barrels heavy oil resource via the first ever polymer flood pilot. Following the successful commencement of the pilot in August 2018, the field demonstration, supporting laboratory experiments and numerical simulation have steadily progressed. A significant amount of valuable data and lessons learned have been collected, and are reported in this paper. The ongoing pilot and the research activities is making headway toward the primary objective of validating the use of polymer flooding for extracting heavy oil in Alaska’s challenging environment. The pilot is conducted in two pre-existing pairs of horizontal injectors and producers in an isolated fault block of the Schrader Bluff heavy oil reservoir at the Milne Point Field. A customized polymer blending and pumping unit injects HPAM polymer at a concentration of 1,750 ppm to achieve a target viscosity of 45 cP. Supporting coreflood laboratory experiments have focused on quantification of polymer retention in the rock, and effect of injection water salinity, polymer, and their combinations on oil recovery. The injection and production response of the pilot flood pattern is utilized to develop a history matched reservoir simulation model for forecasting oil recovery beyond the pilot. Finally, specially designed laboratory experiments address anticipated operating concerns regarding post-polymer breakthrough such as oil-water separation efficiency and polymer induced fouling of heater tubes. Polymer has been injected continuously since startup except for two short equipment modification shutdowns, and more recently a prolonged disruption due to polymer hydration issues at the J-pad field site. Cumulatively, over 600,000 lbs. of polymer has been injected, corresponding to ~7%PV. The two producers show significant decrease in the water cut, gradually increasing oil rate, and no polymer breakthrough. Two main observations from the coreflood are a significant uncertainty in polymer retention values, and positive oil recovery response to low salinity water (2,600 mg/liter TDS). The heterogeneity in the flood pattern presents some challenges in obtaining a robust history matched simulation model. Experimental results on produced fluids treatment indicate the formation of a dense polymer deposit, at certain conditions, on heating tubes that can negatively impact the heat transfer efficiency. The scientific knowledge, including the lessons learned during unanticipated shutdowns, quality control, logistics and field data that is being acquired from this effort has referential value for other planned EOR projects. Finally, by all indications, the polymer field pilot is steadily progressing toward achieving the ultimate goal of unlocking the massive heavy oil resources on Alaska North Slope (ANS).

Dandekar, Abhijit↗

NASA NTRS2004

Lithium Polymer Electrolytes and Solid State NMR

Research is being done at the Glenn Research Center (GRC) developing new kinds of batteries that do not depend on a solution. Currently, batteries use liquid electrolytes containing lithium. Problems with the liquid electrolyte are (1) solvents used can leak out of the battery, so larger, more restrictive, packages have to be made, inhibiting the diversity of application and decreasing the power density; (2) the liquid is incompatible with the lithium metal anode, so alternative, less efficient, anodes are required. The Materials Department at GRC has been working to synthesize polymer electrolytes that can replace the liquid electrolytes. The advantages are that polymer electrolytes do not have the potential to leak so they can be used for a variety of tasks, small or large, including in the space rover or in space suits. The polymers generated by Dr. Mary Ann Meador's group are in the form of rod -coil structures. The rod aspect gives the polymer structural integrity, while the coil makes it flexible. Lithium ions are used in these polymers because of their high mobility. The coils have repeating units of oxygen which stabilize the positive lithium by donating electron density. This aids in the movement of the lithium within the polymer, which contributes to higher conductivity. In addition to conductivity testing, these polymers are characterized using DSC, TGA, FTIR, and solid state NMR. Solid state NMR is used in classifying materials that are not soluble in solvents, such as polymers. The NMR spins the sample at a magic angle (54.7') allowing the significant peaks to emerge. Although solid state NMR is a helpful technique in determining bonding, the process of preparing the sample and tuning it properly are intricate jobs that require patience; especially since each run takes about six hours. The NMR allows for the advancement of polymer synthesis by showing if the expected results were achieved. Using the NMR, in addition to looking at polymers, allows for participation on a variety of other projects, including aero-gels and carbon graphite mat en als. The goals of the polymer electrolyte research are to improve the physical properties of the polymers. This includes improving conductivity, durability, and expanding the temperature range over which it is effective. Currently, good conductivity is only present at high temperatures. My goals are to experiment with different arrangements of rods and coils to achieve these desirable properties. Some of my experiments include changing the number of repeat units in the polymer, the size of the diamines, and the types of coil. Analysis of these new polymers indicates improvement in some properties, such as lower glass transition temperature; however, they are not as flexible as desired. With further research we hope to produce polymers that encompass all of these properties to a high degree.

Berkeley, Emily R.↗

NASA NTRS2010

Physical and Electrical Characterization of Aluminum Polymer Capacitors

Conductive polymer aluminum capacitor (PA capacitor) is an evolution of traditional wet electrolyte aluminum capacitors by replacing liquid electrolyte with a solid, highly conductive polymer. On the other hand, the cathode construction in polymer aluminum capacitors with coating of carbon and silver epoxy for terminal connection is more like a combination of the technique that solid tantalum capacitor utilizes. This evolution and combination result in the development of several competing capacitor construction technologies in manufacturing polymer aluminum capacitors. The driving force of this research on characterization of polymer aluminum capacitors is the rapid progress in IC technology. With the microprocessor speeds exceeding a gigahertz and CPU current demands of 80 amps and more, the demand for capacitors with higher peak current and faster repetition rates bring conducting polymer capacitors to the center o( focus. This is because this type of capacitors has been known for its ultra-low ESR and high capacitance. Polymer aluminum capacitors from several manufacturers with various combinations of capacitance, rated voltage, and ESR values were obtained and tested. The construction analysis of the capacitors revealed three different constructions: conventional rolled foil, the multilayer stacking V-shape, and a dual-layer sandwich structure. The capacitor structure and its impact on the electrical characteristics has been revealed and evaluated. A destructive test with massive current over stress to fail the polymer aluminum capacitors reveals that all polymer aluminum capacitors failed in a benign mode without ignition, combustion, or any other catastrophic failures. The extraordinary low ESR (as low as 3 mOMEGA), superior frequency independence reported for polymer aluminum capacitors have been confirmed. For the applications of polymer aluminum capacitors in space programs, a thermal vacuum cycle test was performed. The results, as expected, show no impact on the electrical characteristics of the capacitors. The breakdown voltage of polymer capacitors has been evaluated using a steady step surge test. Initial results show the uniform distribution in the breakdown voltage for polymer aluminum capacitors. Polymer aluminum capacitors with a combination of very high capacitance, extraordinary low ESR, excellent frequency stability, and non-ignite benign failure mode make it a niche fit in space applications for both today and future. Polymer capacitors are apparently also the best substitutes of the currently used MnO2-based tantalum capacitors in the low voltage range. However, some critical aspects are still to be addressed in the next phase of the investigation for PA capacitors. These include the long term reliability test of 125 C dry life and 85 C/85%RH humidity, the failure mechanism and de-rating, the radiation tolerance, and the high temperature performance. All of the above requires the continuous NEPP funding and support.

Liu, David (Donghang)↗

DOE OSTI2021

Structure and Dispersion of Free and Grafted Polymer in Nanoparticle Organic Hybrid Materials-Based Solutions by Small-Angle Neutron Scattering

Liquid-like Nanoscale Organic Hybrid Materials or NOHMs consisting of polymer grafted nanoparticles have shown great promise in applications, such as electrochemistry and gas separation, due to their enhanced conductivity, tunability, and negligible vapor pressure. Recently, NOHMs are considered to be used as novel electrolytes in Redox Flow Batteries (RFBs). However, to employ NOHMs in redox flow batteries as electrolytes, it is important to understand the conformation and dispersion of NOHMs in the electrochemical milieu. In this work, we report the use of small-angle neutron scattering to probe the structure and dispersion of Jeffamine M2070 polymer grafted to a SiO 2 nanoparticle in an aqueous solution with and without the presence of a supporting electrolyte. Our results indicate that, in the aqueous environment, there exists a large amount of free polymer in the solution that is not grafted to the functionalized nanoparticles. These protonated free polymers, dispersed in the aqueous solvent, may also strongly interact with the grafted polymer layer and greatly affect the neat structure of NOHMs. Thus, there also exist polymers identified as “interacting” polymers to distinguish them from tethered or truly free polymers in the fluid system. The presence of supporting electrolyte shows a greater effect on the structure of NOHMs-based fluid as it not only alters the structure of the free polymer but also hinders the interaction of the polymer with the functionalized nanoparticles. Moreover, the change in the interaction of the Jeffamine M2070 with the functionalized nanoparticles due to the addition of supporting electrolyte has revealed a drastic change in the viscosities of NOHM solutions. Overall, the dispersion of the free polymer, the interaction of the interacting polymer with grafted polymer, and the change in conformation of free polymer and grafted layers with the addition of supporting electrolyte provide valuable insight into the overall scenario of the electrochemical environment of NOHMs. These results can be applied to fine-tune the structure of liquid-like NOHMs and will aid in a better understanding of their performance as potential electrolytes in RFBs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Pressure Barrier Applicability to Polymer Flood Design

Effective oil displacement from a reservoir requires adequate and properly directed pressure gradients in areas of high oil saturation. If the polymer bank is too large or too viscous during a polymer flood, the pressure drop from the injection well to the polymer front may act as a pressure barrier by usurping most of the downstream driving force for oil displacement. Polymer injection pressures must be limited. The maximum allowable injection pressure is commonly constrained by caprock integrity, injection equipment, and/or regulations, even though fractures can be beneficial to polymer injectivity (and even sweep efficiency in some cases). This paper examines when the pressure-barrier concept limits the size and viscosity of the polymer bank during a polymer flood. Both analytical and numerical methods are used to address this issue. We examine the relevance of the pressure barrier concept for a wide variety of circumstances, including oil viscosities ranging from 10-cp (like at Daqing, China) to 1650-cp (like at Pelican Lake, Alberta), vertical wells (like at Tambaredjo, Suriname) versus horizontal wells (like at Milne Point, Alaska), single versus multiple layered reservoirs, permeability contrast, and with versus with crossflow between layers. We also examine the relation between the pressure-barrier concept and fractures and fracture extension during polymer injection. We demonstrate that in reservoirs with single layers, the pressure-barrier concept only limits the optimum viscosity of the injected polymer if the mobility of the polymer bank is less than the mobility of the displaced oil bank. The same is true for multi-zoned reservoirs with no crossflow between layers. Thus, for these cases, the optimum polymer viscosity is likely to be dictated by the mobility of the oil bank, unless other factors (like fracture extension) intervene. For multi-zoned reservoirs with free crossflow between layers, the situation is different. A compromise must be reached between injected polymer viscosity and the efficiency of oil recovery. The relevance of our findings is applied to operations for several existing polymer floods. This work is particularly relevant to viscous-oil reservoirs (like Pelican Lake and others) where the injected polymer viscosities are substantially lower than the oil viscosity

Wang, Dongmei↗

NASA NTRS2004

Associative Flow Rule Used to Include Hydrostatic Stress Effects in Analysis of Strain-Rate-Dependent Deformation of Polymer Matrix Composites

designing reliable composite engine cases that are lighter than the metal cases in current use. The types of polymer matrix composites that are likely to be used in such an application have a deformation response that is nonlinear and that varies with strain rate. The nonlinearity and the strain-rate dependence of the composite response are due primarily to the matrix constituent. Therefore, in developing material models to be used in the design of impact-resistant composite engine cases, the deformation of the polymer matrix must be correctly analyzed. However, unlike in metals, the nonlinear response of polymers depends on the hydrostatic stresses, which must be accounted for within an analytical model. By applying micromechanics techniques along with given fiber properties, one can also determine the effects of the hydrostatic stresses in the polymer on the overall composite deformation response. First efforts to account for the hydrostatic stress effects in the composite deformation applied purely empirical methods that relied on composite-level data. In later efforts, to allow polymer properties to be characterized solely on the basis of polymer data, researchers at the NASA Glenn Research Center developed equations to model the polymers that were based on a non-associative flow rule, and efforts to use these equations to simulate the deformation of representative polymer materials were reasonably successful. However, these equations were found to have difficulty in correctly analyzing the multiaxial stress states found in the polymer matrix constituent of a composite material. To correct these difficulties, and to allow for the accurate simulation of the nonlinear strain-rate-dependent deformation analysis of polymer matrix composites, in the efforts reported here Glenn researchers reformulated the polymer constitutive equations from basic principles using the concept of an associative flow rule. These revised equations were characterized and validated in an experimental program carried out through a university grant with the Ohio State University, wherein tensile and shear deformation data were obtained for a representative polymer for strain rates ranging from quasi-static to high rates of several hundred per second. Tensile deformation data also were obtained over a variety of strain rates and fiber orientation angles for a representative polymer matrix composite composed using the polymer.

Goldberg, Robert K.↗

DOE OSTI2022

Study on Emulsification/Demulsification Behavior and Mechanism of Produced Liquid from Polymer Flooding on Alaska North Slope

Heavy oil reservoirs on Alaska North Slope (ANS) are unconsolidated and contain abundant clay minerals, where the first-ever field pilot is currently implemented to validate the use of polymer floods for heavy oil enhanced oil recovery (EOR). The polymer molecules and/or fine clay particles carried with the produced liquid could potentially affect the oil/water separation, which is one of the major concerns for field operators. This dissertation aims to investigate the emulsification behavior of produced liquid, understand the emulsifying mechanism, and seek an adaptive and cost-effective method to treat the produced liquid from polymer flooding. Emulsions were prepared by mechanically mixing the actual heavy oil and the produced water from the pilot site, of which the stability was investigated by bottle test method or multiple light scattering method. Drop size distribution and interfacial properties were measured via microscope and pendant drop technique to probe the stability mechanism further. Results showed that oil-continuous or water-continuous emulsion could be generated depending on the water cut, clay types, clay concentration, and polymer concentration. In the crude oil/water system, the increasing water cut triggered the phase inversion of oil-continuous emulsion to water-continuous emulsion, resulting in faster separation and lower emulsion stability. Whereas, clay particles, no matter added to the oil or water phase, resulted in an unfavorable phase inversion from the loose water-continuous emulsion to the tight oil-continuous emulsion as clay concentration increased. For all four types of clay except Ca-montmorillonite, clay particles added to water led to an earlier phase inversion and higher emulsion stability than that added to the oil. The dual function of polymer on emulsion stability was observed. On the one hand, both sheared and unsheared polymer tended to convert the oil-continuous emulsion formed in either crude oil/water system or complex crude oil/water/clay particle system to the water-continuous emulsion, acting as a weak demulsifier to accelerate the oil/water separation. On the other hand, the addition of polymer to the water-continuous emulsion could result in enhanced emulsion stability, which is primarily attributed to the increased viscosity of the continuous phase and the decreased drop size of the dispersed oil phase. Particularly, the sheared polymer had a weaker ability to stabilize the o/w emulsion than the unsheared polymer due to the lower viscosity of the sheared polymer solution resulting from the breakdown of the polymer macromolecules. As for the chemical demulsification tests, the performance of demulsifiers showed a complex dependency upon the water cut, the shearing intensity, demulsifier type and dosage, and the polymer concentration. A compound emulsion breaker, E12+E18, exhibited the most satisfactory demulsification performance despite the varied test conditions. For severe water-continuous emulsions that might require a multi-fold dosage of demulsifier, a less expensive electrolyte, KCl, was proposed to be used in combination with demulsifier E12+E18 to improve the demulsification performance. In the proposed demulsifier formula, the effectiveness of the commercial demulsifier relied on its destructive effect on the interfacial film, while the efficacy of KCl was mainly dependent on its viscosity reduction effect on the continuous phase. This dissertation illustrates that intermediate layer elimination and water clarification are the major challenges for produced liquid treatment from polymer flooding. It also provides practical and theoretical guidance in advance for the demulsification strategy of the produced liquid from the ongoing first-ever polymer flooding pilot on ANS.

Chang, Hongli↗

DOE OSTI2026

Extreme Nanoconfinement Dramatically Enhances Small Molecule Solubility in Nonpolar Polymers

Elucidating gas solubility in confined polymer systems addresses a fundamental gap in polymer physics and has important implications for gas barrier and separation technologies and polymer upcycling reactions. In this study, we examine the solubility of methanol and n-hexane in polystyrene and low-density polyethylene confined within the interstitial pores of disordered silica nanoparticle packings. Using capillary rise infiltration, these polymers are infiltrated into the nanoparticle packings. Gas solubility in these confined polymers is measured using a quartz crystal microbalance. Remarkably, confinement leads to a 10- to ∼100-fold increase in gas solubility. Systematic experiments reveal that pore size plays a dominant role in increasing solubility. In contrast, the molecular weight of the polymer and the surface wetting characteristics of the nanoparticles, achieved by hydrophobically modifying the nanoparticles, have minimal effects. By systematically varying penetrant polarity, polymer crystallinity, pore size, and nanopore surface chemistry, this study isolates geometric nanoconfinement as the dominant factor governing solubility enhancement in confined polymers. Atomistic simulations revealed that confinement and surface−polymer interactions both contribute to enhanced solubility, with polymer packing playing a significant role in modulating gas uptake. Here, these results suggest that the changes in the molecular arrangements of polymer segments underlie the observed trends. This study highlights the potential of confined polymers in engineering the separation performance of membranes and heterogeneously catalyzed polymer upcycling reactions.

alcohols↗

DOE OSTI2020

Conformation and dynamics of ring polymers under symmetric thin film confinement

Understanding the structure and dynamics of polymers under confinement has been of widespread interest, and one class of polymers that have received comparatively little attention under confinement is that of ring polymers. The properties of non-concatenated ring polymers can also be important in biological fields because ring polymers have been proven to be a good model to study DNA organization in the cell nucleus. From our previous study, linear polymers in a cylindrically confined polymer melt were found to segregate from each other as a result of the strong correlation hole effect that is enhanced by the confining surfaces. By comparison, our subsequent study of linear polymers in confined thin films at similar levels of confinements found only the onset of segregation. Here, we use molecular dynamics simulation to investigate the chain conformations and dynamics of ring polymers under planar (1D) confinement as a function of film thickness. Our results show that conformations of ring polymers are similar to the linear polymers under planar confinement, except that ring polymers are less compressed in the direction normal to the walls. While we find that the correlation hole effect is enhanced under confinement, it is not as pronounced as the linear polymers under 2D confinement. Finally, we show that chain dynamics far above Tg are primarily affected by the friction from walls based on the monomeric friction coefficient we get from the Rouse mode analysis.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Pressure Modification or Barrier Issues during Polymer Flooding Enhanced Oil Recovery

Effective oil displacement from a reservoir requires adequate and properly directed pressure gradients in areas of high oil saturation. If the polymer bank is too large or too viscous during a polymer flood, the pressure drops from the injection well to the polymer front may act as a pressure modification or barrier by usurping most of the downstream driving force for oil displacement. Polymer injection pressures must be limited. The maximum allowable injection pressure is commonly constrained by caprock integrity, injection equipment, and/or regulations, even though fractures can be beneficial to polymer injectivity. This paper examines when the pressure-barrier concept limits the size and viscosity of the polymer bank during a polymer flood. Analytical and numerical methods are used to address this issue. We examine the relevance of the pressure modification concept for a wide variety of circumstances, including oil viscosities ranging from 10 cp to 1650 cp, vertical wells versus horizontal wells, single versus multiple layered reservoirs, permeability contrast, and crossflow between layers. We also examine the relation between the pressure-barrier concept and fractures and fracture extension during polymer injection. We demonstrate that in reservoirs with single layers, the pressure-barrier concept only limits the optimum viscosity of the injected polymer if the mobility of the polymer bank is less than the mobility of the displaced oil bank. The same is true for multizoned reservoirs with no crossflow between layers. Thus, for these cases, the optimum polymer viscosity is likely to be dictated by the mobility of the oil bank, unless other factors intervene. For multizoned reservoirs with free crossflow between layers, the situation is different. A compromise must be reached between injected polymer viscosity and the efficiency of oil recovery. This work is particularly relevant to viscous oil reservoirs where polymer viscosities are substantially lower than the oil viscosity.

58 GEOSCIENCES↗

DOE OSTI2021

Challenges in Postprocessing of Hybrid Manufacturing of Magnet Polymer Composites to Enhance the Energy Product of NdFeB Bonded Magnets

Bonded permanent magnets need to process magnetic filler particles and binder together which is a form of hybrid or composite manufacturing that needs to simultaneously process multimaterials. Polymer bonding of the permanent magnets decreases the energy product of the bonded magnets which varies with square of loading fraction of magnetic materials. However, due to high viscosity of bonding polymer prohibits loading higher than 80 volume % of magnetic materials in most efficient loading process such as compression molding. To further increase the loading of magnetic fraction in the bonded permanent magnets, it is expected to be beneficial to introduce a fraction of nonreacting thermally sacrificial polymer along with permanent bonding polymer in the least permissible of about 20 volume % of the polymer. This process of first adding the sacrificial polymer for higher processability for composites and later removing it via post processing such as heat treatment provides a simple example of inclusion of both the additive and the subtractive stages of hybrid manufacturing. These hybrid composite magnets can be heat treated to remove the sacrificial polymer to further increase the density and energy product which might require to implement hot isostatic pressing for compaction. Although the identification of such ideal polymer requires an extensive polymer chemistry research, we have compression molded several permanent bonding polymers such as nylon, polycarbonate (PC) and polyphenyl sulfide (PPS) and potential sacrificial polymer such as polyoxymethylene (POM), polystyrene (PS), and Acrylonitrile Butadiene Styrene (ABS) and heat treated to remove the sacrificial polymers. It is discovered that oxygen free low temperature pyrolizable polymers could be the potential candidates for increasing the magnet particles loading for achieving high energy products.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Technical and Economic Evaluation of the First Ever Polymer Flood Field Pilot to Enhance the Recovery of Heavy Oils on Alaska's North Slope via Machine Assisted History Matching

Polymer flooding has become globally established as a potential enhanced oil recovery method for heavy oils. To determine whether this technology may be useful in developing the substantial heavy oil resources on the Alaska North Slope, a polymer flood field pilot commenced at the Milne Point Unit in August 2018. This study seeks to evaluate the results of the field pilot on a technical and economic basis. A reservoir simulation model is constructed and calibrated to predict the oil recovery performance of the pilot through machine-assisted reservoir simulation techniques. To replicate the early water breakthrough observed during waterflooding, transmissibility contrasts are introduced into the simulation model, forcing viscous fingering effects. In the ensuing polymer flood, these transmissibility contrasts are reduced to replicate the restoration of injection conformance during polymer flooding. Transmissibility contrasts are later reinstated to replicate fracture overextension interpreted in one of the producing wells. The calibrated simulation models produced at each stage of the history matching process are used to forecast oil recovery. These forecasts are used as input for economic analysis, incremental to waterflooding expectations. The simulation forecasts indicate that polymer flooding significantly increases the heavy oil production for this field pilot compared to waterflooding alone, yielding attractive project economics. However, meaningful variations between simulation scenarios demonstrate that a simulation model is only valid for prediction if flow behavior in the reservoir remains consistent with that observed during the history matched period. Critically, this means that a simulation model calibrated for waterflooding may not fully capture the technical and economic benefits of an enhanced oil recovery process such as polymer flooding. Subsequently, the simulation model and economic model are used in conjunction to conduct a sensitivity analysis for polymer flood design parameters, from which recommendations are provided for both the continued operation of the current field pilot and future polymer flood designs. The results demonstrate that a higher polymer concentration can be injected due to the development of fractures in the reservoir. The throughput rate should remain high without exceeding operating constraints. A calculated point-forward polymer utilization parameter demonstrates the decreasing efficiency of the polymer flood at later times in the pattern life. Future projects will benefit from starting polymer injection earlier in the pattern life. A pattern with tighter horizontal well spacing will observe a greater incremental benefit from polymer flooding.

Keith, Cody↗

DOE OSTI2021

Chain and Segmental Dynamics in Polymer–Nanoparticle Composites with High Nanoparticle Loading

Recent experimental and simulation studies have shown that polymer–nanoparticle (NP) composites (PNCs) with ultra-high NP loading (>50%) exhibit remarkable mechanical properties and dramatic increases in polymer glass-transition temperature, viscosity, and thermal stability compared to the bulk polymer. These deviations in macroscopic properties suggest a slowdown in both segmental and chain-scale polymer dynamics due to confinement. In this work, we examine the polymer conformations and dynamics in these PNCs using molecular dynamics simulations of both unentangled and entangled coarse-grained polymers in random-close-packed NP packings with varying polymer fill fractions. We find that the changes in the polymer dynamics depend on the number of NPs in contact with a polymer segment. Using the number of polymer–NP contacts and different polymer chain conformations as criteria for categorization, we further examine the polymer dynamics at multiple length scales to show the high level of dynamic heterogeneity in PNCs with ultra-high NP loading.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Chain conformations and phase separation in polymer solutions with varying solvent quality

Molecular dynamics simulations are used to investigate the conformations of a single polymer chain, represented by the Kremer-Grest bead-spring model, in a solution with a Lennard-Jones liquid as the solvent when the interaction strength between the polymer and solvent is varied. Results show that when the polymer-solvent interaction is unfavorable, the chain collapses as one would expect in a poor solvent. For more attractive polymer-solvent interactions, the solvent quality improves and the chain is increasingly solvated and exhibits ideal and then swollen conformations. However, as the polymer-solvent interaction strength is increased further to be more than about twice the strength of the polymer-polymer and solvent-solvent interactions, the chain exhibits an unexpected collapsing behavior. Correspondingly, for strong polymer-solvent attractions, phase separation is observed in the solutions of multiple chains. These results indicate that the solvent becomes effectively poor again at very attractive polymer-solvent interactions. Nonetheless, the mechanism of chain collapsing and phase separation in this limit differs from the case with a poor solvent rendered by unfavorable polymer-solvent interactions. In the latter, the solvent is excluded from the domain of the collapsed chains while in the former, the solvent is still present in the pervaded volume of a collapsed chain or in the polymer-rich domain that phase separates from the pure solvent. Finally, in the limit of strong polymer-solvent attractions, the solvent behaves as a glue to stick monomers together, causing a single chain to collapse and multiple chains to aggregate and phase separate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Investigation of desorption of hydrogen gas from polymer matrix using thermal desorption analysis and finite element modeling

Polymer materials are used widely as sealing materials and liners in hydrogen storage and transportation infrastructure. During operating conditions, polymers are exposed to high pressure hydrogen gas periodically. When in contact, the hydrogen gas diffuses through the polymer material with ease due to its smaller sized molecules compared to the polymer molecules. In the event of rapid decompression of outside hydrogen gas, the hydrogen molecules within the polymer diffuse out. This process is known as the desorption of polymer and can cause blisters or cracking causing permanent damage to the polymer. Here, we used a combined experimental and modeling approach to investigate the desorption of the hydrogen gas in the polymer. Thermal desorption analysis (TDA) experiments were performed on the polymer sample exposed to the high-pressure hydrogen gas to measure the diffusion coefficient and equilibrium hydrogen concentration. Experiments also provided the quantity of hydrogen within the polymer during the desorption process which followed Fick’s law. However, for higher pressurization values, some anomaly was observed in the quantity of hydrogen remaining in the polymer sample. A continuum mechanics based coupled diffusion–deformation-damage model was deployed to simulate the gas desorption process in the material using the finite element method to understand its effect on the material. It was found that the anomaly in TDA results were due to the blister formation on the polymer surface which resulted in longer hydrogen retention. Simulations also showed that blister formation can be affected by multiple parameters such as the addition of filler particles, and pre-existing cavity size.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Solid-State, Single-Ion Conducting, Polymer Blend Electrolytes with Enhanced Li + Conduction, Electrochemical Stability, and Limiting Current Density

The development of solid-state polymer electrolytes with high lithium conductivity is crucial to improve lithium-ion battery performance and ameliorate the safety challenges associated with current solvent-based electrolytes. Unfortunately, sluggish polymer segmental dynamics are known to constrain conductivity enhancements in solid-state polymer electrolyte systems, limiting overall performance. In this work, a glassy single-ion-conducting polymer, poly[lithium sulfonyl(trifluoromethane sulfonyl)imide methacrylate] (PLiMTFSI), was blended with a flexible polymer, poly(oligo-oxyethylene methyl ether methacrylate) (POEM), and the impact of PLiMTFSI molecular weight and ion concentration on the thermal and ion-conducting behavior of blend electrolytes was investigated. High ionic conductivities approaching 1 × 10 -2 S/cm at 150 °C were realized in this polymer blend electrolyte system as a result of decoupling Li + transport from polymer segmental dynamics. The decoupled ion transport was attributed to the packing frustration of the glassy PLiMTFSI – sufficient percolating free volume was generated to produce effective ion diffusion pathways. This decoupling was tunable as the ion transport could be altered from being closely coupled to the polymer segmental dynamics (Vogel–Tammann–Fulcher-like) to hopping (Arrhenius-like) by increasing the PLiMTFSI molecular weight and ion concentration. Moreover, the immobilized TFSI anion resulted in high Li + selectivity (Li + transference number = 0.9), high electrochemical stability (up to 4.7 V against Li + / Li), and limiting current density of 1.8 mA/cm 2 (electrolyte thickness = 0.05 cm). These features suggest that this single-ion-conducting, polymer blend electrolyte might be a promising alternative to a benchmark system – salt-doped polyethylene oxide. Moreover, the above characteristics can support the battery operation at higher voltages using energy-dense Li metal anodes, with faster charging rates and enhanced energy/power densities. Altogether, the results suggest that polymer chain packing frustration can be exploited to overcome the constraints of slow polymer segmental relaxations to achieve rapid and highly selective ion transport and enhanced performance in solid-state polymer electrolytes.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Structure, Dynamics, and Hydrogen Transport in Amorphous Polymers: An Analysis of the Interplay between Free Volume Element Distribution and Local Segmental Dynamics from Molecular Dynamics Simulations

Polymers are attractive membrane materials owing to their mechanical robustness and relatively inexpensive fabrication. An important indicator of membrane performance are free volume elements (FVE): microporous void spaces created by the inefficient packing of bulky groups along the polymer chain. FVEs tend to degrade over time, as polymer chains reorganize irreversibly. While it is widely accepted that polymer flexibility has an impact on membrane transport properties, the molecular nature of this impact is still not well understood. By the establishment of a correlation between local chain dynamics and the distribution of free volume elements (FVEs), penetrant transport can be regulated more efficiently in amorphous polymer membranes. In this work, we implement all-atom molecular dynamics (MD) simulations to explore the relationship between chain dynamics and free volume in three polymers with different levels of backbone flexibility: polymethylpentene (PMP), polystyrene (PS), and HAB-6FDA thermally rearranged polymer (TRP). We construct these polymers at different temperatures and examine how temperature impacts the FVE distribution and segmental mobility. Our analysis shows that chain segments near FVEs have higher mobility compared with the atoms in the bulk; the extent of this difference increases with chain flexibility. Increasing the chain flexibility by increasing the temperature results in a broader FVE distribution. Rigid polymers such as TRP show the most robust FVE distribution and are not significantly affected by the temperature change. To capture penetrant diffusion through the polymer matrix, hydrogen is inserted and the diffusion is measured at different temperatures; hydrogen mobility is influenced by the FVE structure and overall mobility of polymer chains. Lastly, at low temperatures, hydrogen mobility is influenced by void distribution, while at high temperatures, polymer dynamics dictate hydrogen transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗