Single and binary ion sorption equilibria of monovalent and divalent ions in commercial ion exchange membranes
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catalysis (heterogeneous)↗
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Heavy flavor and jet studies for the future Electron-Ion Collider
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Atomic, Nuclear and Particle Physics↗
Ion partitioning between brines and ion exchange polymers
Quantitative failure of the ideal Donnan model to predict ion partitioning between relatively dilute electrolyte aqueous solutions and ion exchange polymers arises from neglecting non-ideal behavior of ions. Hypothetically, when a water swollen, charged polymer is equilibrated with concentrated salt solutions, most of the fixed charge groups are neutralized by sorbed counter-ions, which can screen electrostatic effects and create, in the membrane, an environment thermodynamically similar to that experienced by ions in the external electrolyte solution. In this study, a combined experimental and theoretical approach was used to test this hypothesis. A fundamental study of ion partitioning between a cation exchange membrane based on cross-linked poly(p-styrene sulfonate-co-divinylbenzene) and NaCl and CaCl2 concentrated brines is presented. At high electrolyte concentrations, the experimentally measured ion activity coefficients in the membrane match those in the contiguous external solution, and the ideal Donnan model provides an accurate prediction of co-ion and counter-ion concentrations in the polymer. This physical picture was further confirmed by the recently developed Manning-Donnan model.
catalysis (heterogeneous)↗
Impact of Confinement and Zwitterionic Ligand Chemistry on Ion–Ion Selectivity of Functionalized Nanopores
Membranes incorporating zwitterionic chemistries have recently emerged as promising candidates for facilitating challenging ion–ion separations. Transport of ions in such membranes predominantly occurs in hydrated nanopores lined with zwitterionic monomers. Here, to shed light on the physics of ion–ion selectivity underlying such materials, we conducted molecular dynamics simulations of sodium halide transport in model nanopores grafted with sulfobetaine methacrylate molecules. Our results reveal that in both functionalized and unfunctionalized nanopores smaller ions prefer to reside near the pore center, while the larger ions tend to reside near the pore walls. An enhancement in the selective transport of larger anions is observed within the unfunctionalized nanopores relative to that in salt-in-water solutions. Upon functionalization of the nanopores with zwitterions (ZIs), the disparities in the anionic distribution profiles within the pores coupled with differences in the anion-ZI interactions result in a slowdown of larger anions relative to smaller anions. Increasing the ZI grafting density exacerbates these effects, further promoting the selective transport of smaller anions. Our results suggest that selectivity toward large anions can be realized by using nanoporous membranes with ZI content that is high enough to facilitate ion/water partitioning into the pores while preserving the characteristic tendency of the unfunctionalized pores to facilitate faster transport of the larger anions. On the other hand, selectivity toward smaller anions can be achieved by targeting ZI content within the pores that is high enough to significantly slow down the transport of large anions but not high enough to hinder the partitioning of ions/water molecules into the pore due to steric effects.
anions↗
The structure of a potassium-selective ion channel reveals a hydrophobic gate regulating ion permeat
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Langan, Patricia S.↗
Accumulation of Large Ion Populations with High Ion Densities and Effects Due to Space Charge in Traveling Wave-Based Structures for Lossless Ion Manipulations (SLIM) IMS-MS
The accumulation of very large ion populations in traveling wave (TW)-based Structures for Lossless ion Manipulations (SLIM) has been studied to better understand aspects of ‘in-SLIM’ ion accumulation, and particularly its use in conjunction with ion mobility spectrometry (IMS). A linear SLIM ion path was implemented that had a ‘gate’ for blocking and accumulating ions for arbitrary time periods. Removing the gate potential caused ions to exit and the spatial distributions of accumulated ions were examined. The ion populations for a set of peptides were observed to increase with increased accumulation times until space change effects became significant, after which the peptide precursor ion populations decreased due to growing space charge-related ion activation, reactions, and losses. Ions closest to the gate were preferentially activated, and increasingly so with added storage times, TW amplitude, and the size of the total ion population. For analytical applications, we found that relatively weak TWs in the accumulation/storage region should be utilized to prevent or minimize ion losses and/or ion heating effects that can also lead to fragmentation. Our results further indicate that an accumulation region close to the SLIM entrance is advantageous for both speeding accumulation, minimizing ion heating, and avoiding ion population profiles that result in IMS peak tailing. Importantly, space charge-driven separations were observed for large populations of accumulated species and attributed to the opposing effects of space charge and the TW. In these separations, ion species form distributions or peaks, sometimes moving against the TW, and ordered in the SLIM based on their mobilities. Such separations may offer utility for ion pre-fractionation of ions and increasing the dynamic range measurements, increasing the resolving power of IMS separations by decreasing peak widths for accumulated ion populations, and other purposes benefitting from separations of extremely large ion populations.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Cluster ion source for external injection and high capacity filling of light elements into the relativistic heavy ion collider electron beam ion source
An advanced Electron Beam Ion Source (EBIS) is the primary ion source to supply highly charged ion beams of different elements to the Relativistic Heavy Ion Collider (RHIC) and to the NASA Space Radiation Laboratory (NSRL). Intense beams of highly charged ions of various elements of the periodic table, ranging from helium to uranium, have been demonstrated since EBIS became operational in 2010. EBIS routinely provides ion beams to RHIC and NSRL quasisimultaneously with about 1 s switching time between different ion species. Such unique flexibility and rapid switching between ion species are based on external injection of singly charged ions into the EBIS trap either in “fast” or “slow” injection modes. At present, a Laser Ion Source (LIS) provides most of the ion species of solid materials using the “fast” injection mode into the EBIS trap and a Hollow Cathode Ion Source (HCIS) provides most of the ion species of gaseous elements using the “slow” injection mode into the EBIS trap. Gas injection into the EBIS trap is also possible and has been used but imposes some restrictions for the simultaneous generation of highly charged ions such as Au 32+ ions for RHIC and ions of gaseous species for NSRL. Because light ions have relatively high velocity inside the EBIS trap, efficient injection of hydrogen and helium ions and filling of the EBIS trap to high capacity is difficult from either LIS or HCIS. To overcome this restriction and enhance EBIS operational capability, we suggest injecting beams of hydrogen and helium cluster ions into the EBIS trap. Required parameters of cluster ion beam injection into the EBIS trap are estimated, and advantages of such an injection are highlighted. A cluster ion source with required high intensity is visible and will be designed, built, optimized, and tested.
43 PARTICLE ACCELERATORS↗
Dual Polarity Ion Confinement and Mobility Separations
Structures for Lossless Ion Manipulations (SLIM) have been rapidly gaining prominence for applications where ultra-high resolution Ion Mobility (IM) separations are desired to provide performance features and information unattainable using the currently available IM platforms. Although most routine analyses are done in either positive or negative polarity modes, there are significant benefits to both, potentially making them highly complementary if performed simultaneously. In the effort to develop a robust dual polarity IM platform, we explored an evaluation of a novel SLIM platform developed to perform simultaneous cationic and anionic IM separations (i.e. without requiring polarity switching).
Attah, Isaac K.↗
Activation behavior for ion permeation in ion-exchange membranes: Role of ion dehydration in selective transport
Here we explored the mechanisms governing the selectivity of anion- and cation-exchange membranes for the transport of four monovalent anions (i.e., fluoride, chloride, bromide, and nitrate) and four monovalent cations (i.e., sodium, potassium, cesium, and ammonium), respectively. Our ion adsorption and transport tests with mixed ion solutions reveal that an ion with larger ionic radius and lower hydration energy is more favorably adsorbed onto the ion-exchange membrane but diffuses more slowly through the polymer matrix compared to an ion with smaller ionic radius and higher hydration energy. Individual anion (as sodium salt) or cation (as chloride salt) permeation tests at different temperatures were performed to evaluate the activation behavior of ion transport through the ion-exchange membranes by calculating the energy barrier and pre-exponential factor (i.e., the ion flux when the energy barrier is negligible) for ion transport from an Arrhenius-type equation. Our results show that an ion with smaller ionic radius and higher hydration energy experiences higher energy barrier (e.g., fluoride, 10.3 kcal mol -1 ) and possesses higher pre-exponential factor compared to an ion with larger ionic radius and lower hydration energy (e.g., bromide, 4.6 kcal mol -1 ). This correlation corroborates our main hypothesis that the activation behavior observed for ion transport is a result of ion dehydration at the water-membrane interface. Our proposed ion selectivity mechanism elucidates how ion dehydration governs the extent of ion permeation into the membrane and the subsequent transport through the charged polymer matrix. Future membrane design that promotes dehydration of target ions is challenging but can result in unprecedented ion selectivity.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Ion Mobility Spectrometry with High Ion Utilization Efficiency Using Traveling Wave-Based Structures for Lossless Ion Manipulations
Ion packets introduced from gates, ion funnel traps, and other conventional ion injection mechanisms produce ion pulse widths typically around a few microseconds or less for ion mobility spectrometry (IMS)-based separations on the order of 100 milliseconds. When such ion injection techniques are coupled with ultralong path length traveling wave (TW)-based IMS separations (i.e., on the order of seconds) using structures for lossless ion manipulations (SLIMs), typically very low ion utilization efficiency is achieved for continuous ion sources [e.g., electrospray ionization (ESI)]. Even with the ability to trap and accumulate much larger populations of ions than being conventionally feasible over longer time periods in SLIM devices, the subsequent long separations lead to overall low ion utilization. In this study, we report the use of a highly flexible SLIM arrangement, enabling concurrent ion accumulation and separation and achieving near-complete ion utilization with ESI. We characterize the ion accumulation process in SLIM, demonstrate >98% ion utilization, and show both increased signal intensities and measurement throughput. This approach is envisioned to have broad utility to applications, for example, involving the fast detection of trace chemical species.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Ion energy distribution in an electron beam ion trap inferred from simulations of the trapped ion cloud
For this work, we have inferred the energy distribution of trapped ions in an electron beam ion trap (EBIT) from simulations of the spatial distribution of Fe 13+ ions and a comparison with measured visible light images of the ion cloud. We simulated the cloud of Fe 13+ ions by computing ion trajectories in the EBIT for different ion energy distributions used to initialize the trajectories. We then performed a least-squares fit to infer the ion energy distribution that best reproduced the measured ion cloud. These best-fit distributions were typically non-Maxwellian. For electron beam energies of 395–475 eV and electron beam currents of 1–9 mA, we find that the average ion energy is in the range of 10–300 eV. We also find that the average ion energy increases with increasing beam current approximately as $\langle$E$\rangle$ ≈ 25 I e eV, where I e is the electron beam current in mA. We have also compared our results to Maxwell-Boltzmann-distribution ion clouds. We find that our best-fit non-thermal distributions have an $\langle$E$\rangle$ that is less than half that of the T from the best-fit Maxwell-Boltzmann distributions ($\langle$E$\rangle$/q)/T=0.41 ± 0.05.
74 ATOMIC AND MOLECULAR PHYSICS↗
Principles of Ion Selection, Alignment, and Focusing in Tandem Ion Mobility Implemented Using Structures for Lossless Ion Manipulations (SLIM)
Tandem ion mobility (IM) enables the characterization of subpopulations of ions from larger ensembles, including differences that cannot be resolved in a single dimension of IM. Tandem IM consists of at least two IM regions that are each separated by an ion selection region. In many implementations of tandem IM, ions eluting from a dimension of separation are filtered and immediately transferred to the subsequent dimension of separation (selection-only experiments). We recently reported a mode of operation in which ions eluting from a dimension are trapped prior to the subsequent dimension (selection-trapping experiments), which was implemented on an instrument constructed using the structures for lossless ion manipulations (SLIM) architecture. Here, we use a combination of experiments and trajectory simulations to characterize aspects of the selection, trapping, and separation processes underlying these modes of operation. For example, the actual temporal profile of filtered ions can be very similar to the width of the waveforms used for selection, but depending on experimental parameters, can differ by up to ± 500 μs. Experiments and simulations indicate that ions in selection-trapping experiments can be spatially focused between dimensions, which removes the broadening that occurred during the preceding dimension. During focusing, individual ions are thermalized, which aligns and establishes common initial conditions for the subsequent dimension. Therefore, selection-trapping experiments appear to offer significant advantages relative to selection-only experiments, which we anticipate will become more pronounced in future experiments that make use of longer IM separations, additional dimensions of analysis, and the outcomes of this study. .
74 ATOMIC AND MOLECULAR PHYSICS↗
The charge reduction rate for multiply charged polymer ions via ion–ion recombination at atmospheric pressure
The charge reduction of multiply charged macromolecular ions via recombination with small ions in the gas phase is commonly employed to modulate the charge on macromolecules prior to mass spectrometric and mobility analyses. We employ a recently developed continuum-Molecular Dynamics (MD) calculation approach to determine the recombination rate coefficient of multiply charged (1 to 7 excess positive charged) polyethylene glycol ions (mass of 4600 Da) with smaller singly charged anions, modeled as NO 2 – ions. The continuum-MD approach accounts explicitly for the influence of the background gas on the recombination process, accounts explicitly for ion translational, vibrational, and rotational motion, and enables recombination rate coefficient calculation in nitrogen near atmospheric pressure, wherein neither low pressure nor high pressure recombination theories are strictly applicable. Continuum-MD simulations yield recombination rate coefficients near 3.9 × 10 –14 m 3 s –1 for singly charged ions, increasing to 3.0 × 10 –11 m 3 s –1 for the +7 ion. Pre-existing collision rate coefficient expressions for rigid ions are found to be within a factor of 2–5 of calculations for all charge states, but their use requires knowledge of an appropriate collision distance, which is not well-defined for flexible polymer ions. Continuum-MD-inferred rate coefficients are incorporated into a model of charge reduction, and the charge state distribution versus anion concentration determined with it is compared to charge reduction measurements made via atmospheric pressure differential mobility analysis. Furthermore, good agreement is observed between simulations and experiments; although results are extremely sensitive to the recombination rate coefficients, experimental results are bound by models utilizing rates within a factor of 2 (0.5–2.0×) of the continuum-MD rates.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Completely Multipolar Model for Many-Body Water–Ion and Ion–Ion Interactions
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion pairings. We find that all individual EDA terms remain well-approximated in the CMM for ion-water and ion-ion interactions, except for polarization, which shows errors due to the partial covalency of ion interactions near their equilibrium. We quantify the onset of the dative bonding regime by examining the change in molecular polarizability and Mayer bond indices as a function of distance, showing that partial covalency manifests by breaking the symmetry of atomic polarizabilities while strongly damping them at short-range. This motivates an environment-dependent atomic polarizability parameter that depends on the strength of the local electric field experienced by the ions to account for strong damping, with anisotropy introduced by atomic multipoles. The resulting CMM model for ions provides accurate dimer surfaces and three-body polarization and charge transfer compared to EDA, and shows excellent performance on various ion benchmarks including vibrational frequencies and cluster geometries.
Heindel, Joseph P↗