Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ion transport”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Numerical Investigation of Ion Transport in the MOMA Ion Mass Spectrometer

The Mars Organic Molecule Analyzer (MOMA) is a miniature ion trap mass spectrometer designed for the upcoming ExoMars Rover mission. The spectrometer uses laser desorption to ionize a Martian soil sample within an instrument internal clean zone maintained at ambient Martian pressure. A high-speed aperture valve transiently opens to allow ionized constituents, along with the ambient gas, to enter a vacuum cavity containing a linear ion trap mass spectrometer. The ambient clean zone and the vacuum cavity are connected via a few centimeter long aperture valve ion guide tube. In this paper, we present results from a recently completed numerical investigation of ion transport from the ion source across the ion guide. Specifically, we focus on collisional coupling between ions and the neutral molecules flowing into the vacuum cavity. The simulation domain contains the ambient region, and we consider the variation in ion conductance with ambient pressure. We also analyze the impact of a fixed potential bias applied to the aperture valve. Simulations are performed with a two-dimensional axisymmetric PIC / DSMC code Starfish. Numerical results are compared to experimental data.

Breida, Lubos↗
DOE OSTI2024

A New Theoretical Framework for Designing Ion Transport Pathways

The rapid transport of specific ions through matter is critical to energy storage, membrane separations, and health. However, commercial materials resist ion transport, lack specificity, or both, making ion transport costly and ineffective. Inspiration for new material designs can be taken from biology, where membrane transport proteins exert exquisite control over the specificity and rate of ion transport. The challenge in understanding and designing transport pathways is that ions often exchange their hydrating waters for direct contacts with atoms in the transport pathway. Despite intense study over decades, no theory exists to explain local ion binding and transport mechanisms and experiments cannot differentiate reliably between ions and water in binding sites. Here, we developed a new approach, based on quantum methods and extension of the quasi-chemical free energy theory, to understand and design pathways through materials for rapid transport of specific ions. Understanding ion transport mechanisms will significantly advance our nation’s ability to develop cost-effective materials for energy sustainability and therapeutics for health.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Evidence for ion transport and molecular ion dominance in the Venus ionotail

We present analyses from the five Pioneer Venus Orbiter plasma experiments and the plasma wave experiment when a patch of plasma with enhanced densities was encountered in the near-Venus ionotail during atmospheric entry at an altitude of approximately 1100 km in the nightside ionosphere. Our analyses of the thermal and superthermal ion measurements in this plasma feature provides the first evidence that at times molecular ions in the 28-32 amu mass range are dominant over atomic mass species thus yielding evidence for a transport mechanism that reaches into the lower ionosphere. Analysis of plasma analyzer (OPA) observations at this time indicates the presence of ions measured in the rest frame of the spacecraft at approximately 27 and 37 volt energy per unit charge steps. In the rest frame of the planet these superthermal ions are flowing from the dawn direction at speeds (assuming they are O2(+)) of approximately 8 km/s and with a flow component downward (perpendicular to the ecliptic plane) at speeds of approximately 2 km/s. OPA analyses also determine the ion number flux, energy, flow angles, and angular distributions. Plasma wave bursts appear to indicate that plasma density decreases within and on the equatorward edge of the patch of enhanced plasma densities are associated with ion acoustic waves and relative ion streaming.

Intriligator, D. S.↗
DOE OSTI2025

Superionic Surface Li-Ion Transport in Carbonaceous Materials

Unlike Li-ion transport in the bulk of carbonaceous materials, little is known about Li-ion diffusion on their surface. Here, in this study, we have discovered an ultrafast Li-ion transport phenomenon on the surface of carbonaceous materials with limited reversible Li insertion capacity and high surface area. An ionic conductivity of 18.1 mS cm –1 at room temperature is observed in lithiated Ketjen black (KB), far exceeding those of most solid-state ion conductors. Theoretical calculations reveal low diffusion barriers for the surface Li species. As a result, lithiated KB functions effectively as an interlayer between Li and solid-state electrolytes (SSEs) to mitigate dendrite growth. Further, lithiated KB acts as a high-performance mixed ionic–electronic conductor and replaces solid electrolytes to enhance graphite anode performance, demonstrating full utilization with ∼85% capacity retention over 300 cycles. The discovery of this surface-mediated ultrafast Li-ion transport mechanism provides new directions for the design of solid-state ion conductors and solid-state batteries.

Li metal batteries↗
NASA NTRS1996

A Green's function method for high charge and energy ion transport

A heavy-ion transport code using Green's function methods is developed. The low-order perturbation terms exhibiting the greatest energy variation are used as dominant energy-dependent terms, and the higher order collision terms are evaluated using nonperturbative methods. The recently revised NUCFRG database is used to evaluate the solution for comparison with experimental data for 625A MeV 20Ne and 517A MeV 40Ar ion beams. Improved agreements with the attenuation characteristics for neon ions are found, and reasonable agreement is obtained for the transport of argon ions in water.

Energy Transfer↗
DOE OSTI2024

Selective ion transport through hydrated micropores in polymer membranes

Abstract Ion-conducting polymer membranes are essential in many separation processes and electrochemical devices, including electrodialysis 1 , redox flow batteries 2 , fuel cells 3 and electrolysers 4,5 . Controlling ion transport and selectivity in these membranes largely hinges on the manipulation of pore size. Although membrane pore structures can be designed in the dry state 6 , they are redefined upon hydration owing to swelling in electrolyte solutions. Strategies to control pore hydration and a deeper understanding of pore structure evolution are vital for accurate pore size tuning. Here we report polymer membranes containing pendant groups of varying hydrophobicity, strategically positioned near charged groups to regulate their hydration capacity and pore swelling. Modulation of the hydrated micropore size (less than two nanometres) enables direct control over water and ion transport across broad length scales, as quantified by spectroscopic and computational methods. Ion selectivity improves in hydration-restrained pores created by more hydrophobic pendant groups. These highly interconnected ion transport channels, with tuned pore gate sizes, show higher ionic conductivity and orders-of-magnitude lower permeation rates of redox-active species compared with conventional membranes, enabling stable cycling of energy-dense aqueous organic redox flow batteries. This pore size tailoring approach provides a promising avenue to membranes with precisely controlled ionic and molecular transport functions.

Science & Technology - Other Topics↗
DOE OSTI2026

Mechanistic insight into the effects of A-site doping in perovskite nanorods on interfacial Li-ion and Na-ion transport in polymer–perovskite composite electrolytes

Composite polymer electrolytes (CPEs) offer a promising pathway to safer and higher energy density electrochemical energy storage yet optimizing interfacial ion transport remains a critical challenge due to high resistances and a lack of understanding of the complex interfacial electrostatic interactions. This work investigates the mechanistic origins of the interfacial ion transport enhancement in single-ion conducting (SIC) polymer electrolytes filled with A-site disordered perovskite LaxMyTiOz (LMTO) (M = Li, Na, K) nanorods. By integrating Density Functional Theory (DFT) with broadband dielectric spectroscopy (BDS) and pulsed-field-gradient NMR (PFG-NMR), we analyze the ion transport behavior in Li-based and Na-based SIC systems containing compositionally distinct LMTO fillers (LMTO800 and LMTO900). Specifically, we introduce the site-to-site energy difference (ΔE) descriptor, which extends beyond single-site descriptors such as adsorption energy and ion binding energies. We demonstrate that ΔE together with ion binding energies provide a more comprehensive picture of the energy landscape at the polymer–ceramic interface. The combined DFT and experimental results show that A-site doping in the ceramic filler can effectively modulate ΔE and ion binding energies, creating a favorable potential energy landscape that promotes enhanced ion transport along the interface. This comprehensive study illustrates the impact of ceramic compositional tuning on interfacial ion transport and provides materials design rules towards real-world applications.

B shepard, Lauren [Pennsylvania State University]↗
DOE OSTI2024

Mechanically activated and deactivated ion transport across nanopores with heterogeneous surface charge distributions

To mimic the intricate and adaptive functionalities of biological ion channels, electrohydrodynamic ion transport has been studied extensively, albeit mostly, across uniformly charged nanochannels. Here, we analyze the ion transport under coupled electric field and pressure across heterogeneously charged nanopores with oppositely charged sections on their lateral surface. We only consider such pores with symmetric hourglass-like and cylindrical shapes to focus on the effects of the non-uniform surface charge distribution. Finite-element simulations of a continuum model demonstrate that a pressure applied in either direction of the pore-axis equally suppresses or amplifies the ionic conductance, depending on the electric field polarity, by distorting the quasi-static distribution of ions in the pore. The resulting anomalous mechanical deactivation and activation of ionic current under opposite voltage biases exhibit the functional modularity of our setup, while their intensities are highly tunable, substantially greater than those of analogous behaviors in other nanochannels, and fundamentally correlated to ionic current rectification (ICR) in our pores. A detailed study of ICR subsequently reveals its counterintuitive non-monotonous variations, in the pores, with the magnitude of applied voltage and the pore length, that can help optimize their diode-like behavior. We further illustrate that while the hourglass-shaped nanopores yield the more efficient mechanical suppressors of ion transport, their cylindrical analogs are the superior rectifiers and mechanical amplifiers of ion conduction. Therefore, this article provides a blueprint for the strategic design of nanofluidic circuits to attain a robust, modular, and tunable control of ion transport under external electrical and mechanical stimuli.

Physics↗
DOE OSTI2025

Cooperative and inhibitory ion transport in functionalized angstrom-scale two-dimensional channels

Significant success has been achieved in fabricating angstrom-scale artificial solid ionic channels aiming to replicate the biological ion channels (BICs). Besides high selectivity, BICs also exhibit sophisticated ion gating and interplay. However, such behavior and functionality are seldomly recreated in the artificial counterparts due to the insufficient understanding of the molecular origin. Here we report cooperative and inhibitory ion transport in angstrom-scale acetate functionalized MoS 2 two-dimensional channels. For cooperative ion transport, the permeability of K + is doubled in the presence of only 1% Pb 2+ (versus K + by molarity), while the permeability of Pb 2+ is independent of K + . Molecular dynamics simulations reveal complex interplay among K + , Pb 2+ , and the anions in governing the cooperativity, such that Pb 2+ ions capture and slow down the anions via long-range interaction, which leads to the synchronization of anions with K + to transport as ion pairs with reduced interaction with the channel surface. For inhibitory ion transport, divalent Co 2+ (or Ba 2+ ) and Pb 2+ can replace each other in the confined channel and compete for the limited transport cross section. Our work reveals ion transport phenomena in extreme confinement and highlights the potential of manipulating ion interplay in confinement for achieving advanced functionalities.

Functionalized Angstrom↗
DOE OSTI2025

Ion Transport in Self-Assembled Peptoid Membranes with Carbon Nanotube Porin Channels

Artificial membranes that combine high ionic selectivity with mechanical robustness remain a key challenge for next-generation separation technologies. Here, we report ion transport measurements in biomimetic membranes composed of crystalline peptoid nanosheets co-assembled with carbon nanotube porins (CNTPs). Pure peptoid sheets formed defect-free, ion-impermeable membranes, which were then suspended over small SiN x nanopore apertures for ion transport measurements. Incorporation of CNTPs into the peptoid sheet matrix made these membranes ion permeable, with ion conductance values consistent with ion transport through individual and multiple carbon nanotube channels. In conclusion, the modularity and molecular order of peptoid membranes, combined with the exceptional conductance properties of CNTPs, position this platform as a versatile framework for assembling programmable, selective, and robust nanofluidic membranes that can bridge the performance gap between biological and synthetic membrane materials.

Biotechnology↗
DOE OSTI2025

Water-mediated ion transport in an anion exchange membrane

Water is a critical component in polyelectrolyte anion exchange membranes (AEMs). It plays a central role in ion transport in electrochemical systems. Gaining a better understanding of molecular transport and conductivity in AEMs has been challenged by the lack of a general methodology capable of capturing and connecting water dynamics, water structure, and ionic transport over time and length scales ranging from those associated with individual bond vibrations and molecular reorientations to those pertaining to macroscopic AEM performance. In this work, we use two-dimensional infrared spectroscopy and semiclassical simulations to examine how water molecules are arranged into successive solvation shells, and we explain how that structure influences the dynamics of bromide ion transport processes in polynorbornene-based materials. We find that the transition to the faster transport mechanism occurs when the reorientation of water molecules in the second solvation shell is fast, allowing a robust hydrogen bond network to form. Our findings provide molecular-level insights into AEMs with inherent transport of halide ions, and help pave the way towards a comprehensive understanding of hydroxide ion transport in AEMs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Specific ion effects on ion transport in charged polymer membranes

Selective separation of like-charged ions is a central challenge in applications such as critical mineral recovery. Electrochemical membrane–based separations offer promising pathways to address this need, but a limited fundamental understanding of ion transport in charged polymer membranes hampers the development of highly selective materials. This study elucidates the role of specific ion effects (SIEs) in ion transport through charged polymer membranes by integrating experimental measurements of ion mobility and in situ ion/ion and ion/water interactions in model charged polymer membranes with results from molecular dynamics simulations on analogous systems. We demonstrate that solvent-mediated ion interactions drive pronounced SIEs within the studied membranes, with the ion softness, i.e., the malleability of ion hydration shells, from hard/soft acid/base (HSAB) theory emerging as a key predictor of transport properties. HSAB theory also explains the observed mechanism of solvent-mediated ion interactions. Our findings offer a mechanistic framework for designing membranes with tailored ion selectivity, potentially enabling efficient separations of chemically similar ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Origins of Enhanced Ion Transport in Nanostructured Anion-Conducting Polyelectrolytes

Ion-conducting polymer chemistry and microstructure profoundly impact membrane water uptake and ionic conductivity. Water uptake strongly impacts ionic conductivity; yet excess water uptake compromises ion-exchange membrane mechanical properties. Although nanophase separation has been proposed to overcome this trade-off, it is unclear how polymer backbone architecture governs ionic nanostructure and its subsequent impact on water uptake and conductivity. Here, we integrate experiments and molecular dynamics simulations to elucidate the role of backbone chemistry in governing ionic nanostructure, hydration behavior, and ion transport in anion-conducting polyelectrolytes (ACPs). We systematically investigate hydrocarbon polynorbornene (PNB)-based ACPs with three distinct backbone architectures: vinyl-addition polymerization (VAP), ring-opening metathesis polymerization (ROMP), and hydrogenated ROMP. While maintaining comparable ion exchange capacities (IECs) and identical side-chain chemistry, we isolate the effects of backbone structure. We show that nanophase-separated ionic nanostructures originate in the dry state and evolve upon hydration through heterogeneous water uptake, with water preferentially partitioning into ion-rich domains. This nanophase separation arises from a delicate interplay between ionic segregation propensity and the entropic barrier imposed by backbone stiffness. Specifically, flexible backbones intensify attractive ion–ion interactions by reducing the entropic penalty for backbone deformation, promoting nanophase separation, while rigid backbones suppress ionic nanostructure formation. Nanophase-separated ion domains locally concentrate water upon hydration, which in turn enables the connectivity required for fast transport at lower water concentration values. Furthermore, these findings demonstrate that backbone chemistry can be tuned as a design lever to promote nanophase separation and enhance ion transport without excessive water uptake.

Anions↗
DOE OSTI2025

Ion transport on phased radiofrequency carpets in xenon gas

We present the design and performance of a four-phased radiofrequency (RF) carpet system for ion transport between 200–600 mbar, significantly higher than previously demonstrated RF carpet applications. The RF carpet, designed with a 160 μm pitch, is applied to the lateral collection of ions in xenon at pressures up to 600 mbar. We demonstrate transport efficiency of caesium ions across varying pressures, and compare with microscopic simulations made in the SIMION package. The novel use of an N-phased RF carpet can achieve ion levitation and controlled lateral motion in a denser environment than is typical for RF ion transport in gases. This feature makes such carpets strong candidates for ion transport to single ion sensors envisaged for future neutrinoless double-beta decay experiments in xenon gas.

ion transport↗
DOE OSTI2026

From Cation Order to Disorder: Unlocking Ion Transport Pathways in Li–Zn–Zr–Cl Halospinels

Lithium metal chloride halospinels of the general formula Li 2 MCl 4 are a promising class of earth-abundant ion conductors for all-solid-state batteries. However, poor roomtemperature ionic conductivity has historically limited their use in practical applications. Here, we substitute Zr 4+ into Li 2 ZnCl 4 along the series Li 2−2x/3 Zn 1−x Zr 2x/3 Cl 4 (x = 0, 0.1, 0.3, 0.4, 0.6, 0.9, and 1.0) to understand how cation disorder and vacancy tuning impact ion transport in “normal” halospinels. Aliovalent Zr 4+ substitution increases ionic conductivity by nearly 5 orders of magnitude, from 1.320(3) × 10 −9 S cm −1 in Li 2 ZnCl 4 to 6.74(1)× 10 −5 S cm −1 for x = 0.6. Average and local structure characterization through synchrotron X-ray diffraction (SXRD) and neutron pair distribution function (nPDF) analysis reveal that Zr 4+ redistributes the Zn 2+ and Li + sublattices into previously unoccupied interstitial sites, which form new low-energy hopping pathways that facilitate ion transport. We rationalize the dramatic rearrangement of the cation local structure by considering the coordination preferences of the cations and the potential electrostatic penalties incurred by the higher-valent Zr 4+ cations. This work delivers an atomistic understanding of substitution-induced cation disorder and ion transport properties in a new family of earth-abundant halospinels.

Cardoza, Abby M. [Colorado School of Mines, Golden↗
DOE OSTI2025

Tetrahedral Tilting and Lithium‐Ion Transport in Halide Argyrodites Prepared by Rapid, Microwave‐Assisted Synthesis

Abstract This study demonstrates a rapid, dry, microwave‐assisted (MW) synthesis method that enables preparation of halide argyrodites ( , , ) in less than 20 min. The structures and ion transport properties of the resulting materials are compared with those synthesized by conventional solid‐state synthesis methods. The microwave‐assisted method leads to increased site disorder and elevated Arrhenius prefactors (), which lead to an order of magnitude improvement in the 30 ionic conductivity of MW‐. X‐ray pair distribution function analysis (XPDF) reveals significant rotational disorder of the units, which is impacted by the synthesis method, choice of halide, and presence of / site disorder. These rotational displacements are strongly correlated with ion transport, specifically and entropy of migration (). Overall, this study demonstrates a rapid synthesis route for preparing high‐quality halide argyrodite solid‐state electrolytes in less than 20 min, and further unravels atomistic insights into the interplay of structural disorder, rotational dynamics, and ion transport mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Reduced fast-ion transport calculations of m = n = 1 fishbone-like instabilities in MAST-U

Fast-ion transport associated with an m = n = 1 fishbone-like burst in MAST-U discharge 47128 is investigated using a reduced guiding-center-based transport model (ORBIT-Kick) constrained by multi-diagnostic measurements. The two-dimensional beam-emission spectroscopy system provides measurements of the core poloidal mode structure and fluctuation amplitude, while EFIT++ reconstructions constrained by the motional Stark effect diagnostic indicate a flat q-profile with q 0 > 1⁠, indicating the absence of a resonant q = 1 surface and supporting a pressure-driven infernal-mode interpretation. Analytic m = n = 1 displacement profiles consistent with the measured core mode structure and equilibrium constraints are used as the mode structure inputs to ORBIT-Kick. The calculations show that the dominant resonances occur between the mode and co-passing fast ions, producing redistribution localized near the magnetic axis. Synthetic neutron camera signals from TRANSP-Kick recover up to 90% of the experimentally observed neutron deficit at the time of peak mode amplitude, indicating that the measured m = n = 1 mode is a dominant contributor to core fast-ion transport. However, the synthetic neutron signals recover rapidly, whereas the measured neutron emission continues to decrease after the peak amplitude. In conclusion, the remaining discrepancy may arise from contributions not included in the present single-harmonic model, including higher-m and higher-n harmonics, multi-harmonic interactions, and additional transport mechanisms, motivating future diagnostic development and modeling efforts to resolve and incorporate these additional contributions.

Wong, Henry H. [University of California, Los Ange↗