Thermodynamic analysis of energy density in pressure retarded osmosis: The impact of solution volumes and costs
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Reimund, Kevin K.↗
SEARCH · Engineering Papers
Results for “SOLUTIONS”
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Ions interacting in solution: Moving from intrinsic to collective properties
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Duignan, Timothy T. (ORCID:0000000337728057)↗
Affinity of small-molecule solutes to hydrophobic, hydrophilic, and chemically patterned interfaces in aqueous solution
Significance Increasing global population, urbanization, and climate change pose tremendous constraints on water availability. While membrane processes offer attractive, energy-efficient options, transformative advances in membrane technology are needed to enable reuse of poor-quality waters from diverse sources. This work brings fundamental understanding of solute–surface interactions to membrane phenomena, including selectivity and fouling. Molecular simulations reveal limitations of traditional predictive measures of solute–surface partitioning, suggesting alternative thermodynamic signatures for solute binding that highlight the contextual nature of hydrophobicity. An inverse design algorithm provides a tool to pattern membrane nanoscale chemistry to optimize solute affinity and selectivity. This work demonstrates how simulations can inform practical materials design for sustainable water treatment and, more broadly, many technologies involving water-mediated solute–surface interactions.
36 MATERIALS SCIENCE↗
ActiveBAS: A Low-cost, Scalable Control Solution for Grid-Interactive Small and Medium Sized Commercial Buildings
This project aims to develop and enhance a low-cost, highly scalable control solution for Small and Medium-Sized Commercial Buildings (SMCB), assess the business potential at multiple sites, and perform commercialization efforts. The technology can be applied to any buildings served by multiple units, with the benefits being greatest for open-spaced buildings, such as banks, retail stores, restaurants, and factories. This project aims to develop an affordable control solution for: 1) SMCB grid responsiveness, 2) reduction of GHG by changing unit operations, 3) greater reduction in utility costs, and 4) rapid adoption in the marketplace. The proposed technology will be built on a previously developed and demonstrated MPC solution. The minimal sensor requirement and less need of control expertise are the unique feature of the algorithm that leads to low capital and maintenance costs, and short installation and implementation time. These attributes contribute to low capital and maintenance costs, as well as a short installation and implementation time. However, these advantages come with a trade-off: increased difficulties and unreliability when applying traditional modeling and MPC control approaches due to limited information. This final report describes the modeling approaches developed and tested to overcome these challenges. It begins by outlining the modeling challenge posed by minimal sensor requirements, then delves into the proposed modeling approaches, which primarily involve system identification. Finally, preliminary test results for a simulation case study are presented.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Periodic solutions about the collinear Lagrangian solution in the general problem of three bodies
The article describes the solutions near Lagrange's circular collinear configuration in the planar problem of three bodies with three finite masses. The article begins with a detailed review of the properties of Lagrange's collinear solution. Lagrange's quintic equation is derived and several expressions are given for the angular velocity of the rotating frame. The equations of motion are then linearized near the circular collinear solution, and the characteristic equation is also derived in detail. The different types of roots and their corresponding solutions are discussed. The special case of two equal outer masses receives special attention, as well as the special case of two small outer masses. Finally, the fundamental family of periodic solutions is extended by numerical integration all the way up to and past a binary collision orbit. The stability and the bifurcations of this family are briefly enumerated.
Broucke, R.↗
In Situ ATR-FTIR Study of the Cathode–Electrolyte Interphase: Electrolyte Solution Structure, Transition Metal Redox, and Surface Layer Evolution
We present a study of the lithium nickel manganese cobalt oxide (LiNi 0.6 Mn 0.2 Co 0.2 O 2 , NMC622) cathode-electrolyte interphase (CEI) during galvanostatic charging and discharging using in situ attenuated total reflectance Fourier transform infrared (ATR-FTIR) methods to investigate the voltage dependent electrolyte solution structure changes at the interface, transition metal (TM) redox chemistry, and cathode/electrolyte interfacial layer evolution. Furthermore, our in situ cell design provides both reliable electrochemical device testing and strong FTIR vibrational absorption signals near the cathode surface. Specifically, advanced spectral analysis elucidates changes of near-surface Li+ ion (de)solvation by solvent molecules during galvanostatic cycling. Moreover, cathode metal-oxygen vibrational absorptions, sensitive to TM redox behaviors and subsequent local structural variations, were correlated to cathode de-lithiation (and lithiation) and electrolyte solution structure changes. In addition, we have detected the formation and evolution of a CEI surface layer on the NMC622 cathode that contributes to the cell's capacity fade.
25 ENERGY STORAGE↗
Cosmological solution moduli of bigravity
We construct the complete set of metric-configuration solutions of the ghost-free massive bigravity for the scenario in which the g−metric is the Friedmann-Lemaitre-Robertson-Walker (FLRW) one, and the interaction Lagrangian between the two metrics contributes an effective ideal fluid energy-momentum tensor to the g-metric equations. This set corresponds to the exact background cosmological solution space of the theory.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Structure and reactivity of sodium aluminate complexes in alkaline solutions
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Nienhuis, Emily T.↗
High Performing Inverted Flexible Perovskite Solar Cells via Solution Phase Deposition of Yttrium-Doped SnO 2 Directly on Perovskite
Solution processing of flexible perovskite solar cells (f-PSCs) provides an avenue for scalable, high-throughput printing of lightweight, scalable, and cost-effective flexible solar cells. However, the deposition of fully solution-processed metal oxide charge transport layers on perovskites has been limited by solvent incompatibilities and high processing temperatures for metal oxide nanoparticles. In this study, we present high-performance, inverted f-PSCs from the direct deposition of yttrium doped SnO 2 nanoparticles functionalized with acetate on top of perovskite as an ink in anhydrous ethanol via blade coating. Yttrium doping improved device performance by improving the charge extraction leading with a decreased series resistance leading to improvements in the open-circuit voltage and fill factor. Furthermore, the champion power conversion efficiency for 0.1 cm 2 devices increased from 14.3% for undoped SnO 2 to 18.2% with 2% Y:SnO 2 doping, which is unprecedented for f-PSCs on ITO-PET substrate employing SnO 2 as an ETL.
14 SOLAR ENERGY↗
Electrocatalytic Hydrogen Evolution in Neutral pH Solutions: Dual-Phase Synergy
Electrolysis in neutral pH solutions (e.g., wastewater and seawater) presents a transformative way for environmentally friendly, cost-effective hydrogen production. However, one of the biggest challenges is the lack of active, robust hydrogen evolution reaction (HER) catalysts. Herein we present a catalyst with dual active sites of MoP2 and MoP which function synergistically to promote HER in neutral pH solutions. In our microbial electrolysis cell (MEC) which uses neutral pH wastewater as a feedstock, the new catalyst generates an average HER current density of ~157 A m-2Cathode-Surface-Area, higher than Pt/C (~145 A m-2Cathode-Surface-Area), ~5 times higher than the state-of-art platinum-group-metal (PGM)-free catalysts in MECs. The new catalyst also outperforms Pt/C in natural seawater with ~10% higher and more stable HER current density. The fundamental reason for the enhanced HER performance is identified to be the synergy between MoP2 and MoP phases, with MoP2 promoting H2O chemisorption/dissociation and MoP efficiently converting Hads to H2.
Xie, Xiaohong↗
Solute-solvent cavity and bridge functions. I. Varying size of the solute
In this work we present the results of the extensive molecular simulations of solute-solvent cavity and bridge functions. The mixtures of Lennard-Jones solvent with Lennard-Jones solute at infinite dilution are considered for different solute-solvent size ratios—up to 4:1. The Percus-Yevick and hypernetted chain closures deviate substantially from simulation results in the investigated temperature and density ranges. We also find that the behavior of the indirect and cavity correlation functions is non-monotonous within the hard-core region, but the latter can be successfully approximated by mean-field theory if the solute-solvent interaction energy is divided into repulsive and attractive contribution, according to Weeks-Chandler-Andersen theory. Furthermore, in spite of the non-monotonous behavior of logarithm of the cavity function and the indirect correlation function, their difference, i.e., the bridge function remains constant within the hard-core region. Such behavior of the bridge and indirect correlation functions at small distances and for small values of indirect correlation function is well known from the Duh-Haymet plots, where the non-unique relationship results in loops of the bridge function vs. indirect correlation function graphs. We show that the same pathological behavior appears also when distance is small and indirect correlation function is large. We further show that the unique functional behavior of the bridge function can be established when bridge is represented as a function of the renormalized, repulsive indirect correlation function.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Vibrational dynamics of aqueous hydroxide solutions probed using broadband 2DIR spectroscopy
We employed ultrafast transient absorption and broadband 2DIR spectroscopy to study the vibrational dynamics of aqueous hydroxide solutions by exciting the O–H stretch vibrations of the strongly hydrogen-bonded hydroxide solvation shell water and probing the continuum absorption of the solvated ion between 1500 and 3800 cm{sup −1}. We observe rapid vibrational relaxation processes on 150–250 fs time scales across the entire probed spectral region as well as slower vibrational dynamics on 1–2 ps time scales. Furthermore, the O–H stretch excitation loses its frequency memory in 180 fs, and vibrational energy exchange between bulk-like water vibrations and hydroxide-associated water vibrations occurs in ∼200 fs. The fast dynamics in this system originate in strong nonlinear coupling between intra- and intermolecular vibrations and are explained in terms of non-adiabatic vibrational relaxation. These measurements indicate that the vibrational dynamics of the aqueous hydroxide complex are faster than the time scales reported for long-range transport of protons in aqueous hydroxide solutions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Ion Exchange Gels Allow Organic Electrochemical Transistor Operation with Hydrophobic Polymers in Aqueous Solution
Conjugated-polymer-based organic electrochemical transistors (OECTs) are being studied for applications ranging from biochemical sensing to neural interfaces. While new polymers that interface digital electronics with the aqueous chemistry of life are being developed, the majority of high-performance organic transistor materials are poor at transporting biologically relevant ions. Here, the operating mode of an organic transistor is changed from that of an electrolyte-gated organic field-effect transistor (EGOFET) to that of an OECT by incorporating an ion exchange gel between the active layer and the aqueous electrolyte. This device works by taking up biologically relevant ions from solution and injecting more hydrophobic ions into the active layer. Using poly[2,5-bis(3-tetradecylthiophen-2-yl) thieno[3,2-b]thiophene] as the active layer and a blend of an ionic liquid, 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, and poly(vinylidene fluoride-co-hexafluoropropylene) as the ion exchange gel, four orders of magnitude improvement in device transconductance and a 100-fold increase in kinetics are demonstrated. The ability of the ion-exchange-gel OECT to record biological signals by measuring the action potentials of a Venus flytrap is demonstrated. These results show the possibility of using interface engineering to open up a wider palette of organic semiconductors as OECTs that can be gated by aqueous solutions.
Bischak, Connor G.↗
Solution‐Phase Dynamic Assembly of Permanently Interlocked Aryleneethynylene Cages through Alkyne Metathesis
Abstract Highly stable permanently interlocked aryleneethynylene molecular cages were synthesized from simple triyne monomers using dynamic alkyne metathesis. The interlocked complexes are predominantly formed in the reaction solution in the absence of any recognition motif and were isolated in a pure form using column chromatography. This study is the first example of the thermodynamically controlled solution‐phase synthesis of interlocked organic cages with high stability.
Wang, Qi↗
Hematite‐Based Solar Water Splitting in Acidic Solutions: Functionalization by Mono‐ and Multilayers of Iridium Oxygen‐Evolution Catalysts
Abstract Solar water splitting in acidic solutions has important technological implications, but has not been demonstrated to date in a dual absorber photoelectrochemical cell. The lack of functionally stable water‐oxidation catalysts (WOCs) in acids is a key reason for this slow development. The only WOCs that are stable at low pH are Ir‐based systems, which are typically too expensive to be implemented broadly. It is now shown that this deficiency may be corrected by applying an ultra‐thin monolayer of a molecular Ir WOC to hematite for solar water splitting in acidic solutions. The turn‐on voltage is observed to shift cathodically by 250 mV upon the application of a monolayer of the molecular Ir WOC. When the molecular WOC is replaced by a heterogeneous multilayer derivative, stable solar water splitting for over 5 h is achieved with near‐unity Faradaic efficiency.
Li, Wei↗
X-ray Absorption Signatures of Hydrogen-bond Structure in Water-Alcohol Solutions
Despite fundamental importance, the experimental characterization of the hydrogen bond network, particularly in multicomponent protic solutions, remains a challenge. Although recent work has experimentally validated that the oxygen K-edge X-ray ab- sorption spectra is sensitive to local hydrogen bond patterns in pure water and aqueous alcohol solutions, the generality of this observation is unknown - as is the sensitivity to the electronic structure of the alcohol cosolvent. In this work, we investigate the electronic structure of water solvated alcohol model geometries using energy specic time-dependent density functional theory to calculate oxygen K-edge X-ray excitations. We nd that the geometry of dangling hydrogen bonds in pure water is the main con- tributor to the pre-edge feature seen in the X-ray absorption spectra, agreeing with previous experimental and theoretical work. We then extend this result to solvated alcohol systems and observe a similar phenomenon, yet importantly, the increase of electron donation from alkyl chains to the alcohol OH group directly correlates to the strength of the core excitation on the dangling hydrogen bond model geometry. This trend arises from a stronger transition dipole moment due to electron localization on the OH group.
Stetina, Torin↗
High-order solution methods for grey discrete ordinates thermal radiative transfer
This work presents a solution methodology for solving the grey radiative transfer equations that is both spatially and temporally more accurate than the canonical radiative transfer solution technique of linear discontinuous finite element discretization in space with implicit Euler integration in time. We solve the grey radiative transfer equations by fully converging the nonlinear temperature dependence of the material specific heat, material opacities, and Planck function. The grey radiative transfer equations are discretized in space using arbitrary-order self-lumping discontinuous finite elements and integrated in time with arbitrary-order diagonally implicit Runge–Kutta time integration techniques. Iterative convergence of the radiation equation is accelerated using a modified interior penalty diffusion operator to precondition the full discrete ordinates transport operator.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗