journal
https://read.qxmd.com/read/37846514/a-lithium-air-battery-and-gas-handling-system-demonstrator
#41
JOURNAL ARTICLE
Jack W Jordan, Ganesh Vailaya, Conrad Holc, Max Jenkins, Rory C McNulty, Constantin Puscalau, Begum Tokay, Andrea Laybourn, Xiangwen Gao, Darren A Walsh, Graham N Newton, Peter G Bruce, Lee R Johnson
The lithium-air (Li-air) battery offers one of the highest practical specific energy densities of any battery system at >400 W h kgsystem -1 . The practical cell is expected to operate in air, which is flowed into the positive porous electrode where it forms Li2 O2 on discharge and is released as O2 on charge. The presence of CO2 and H2 O in the gas stream leads to the formation of oxidatively robust side products, Li2 CO3 and LiOH, respectively. Thus, a gas handling system is needed to control the flow and remove CO2 and H2 O from the gas supply...
October 17, 2023: Faraday Discussions
https://read.qxmd.com/read/37846738/insight-into-the-k-channel-s-selectivity-from-binding-of-k-na-and-water-to-n-methylacetamide
#42
JOURNAL ARTICLE
Mark J Stevens, Susan L B Rempe
In potassium channels that conduct K+ selectively over Na+ , which sites are occupied by K+ or water and the mechanism of selectivity are unresolved questions. The combination of the energetics and the constraints imposed by the protein structure yield the selective permeation and occupancy. To gain insight into the combination of structure and energetics, we performed density functional theory (DFT) calculations of multiple N -methyl acetamide (NMA) ligands binding to K+ and Na+ , relative to hydrated K+ and Na+ ...
October 16, 2023: Faraday Discussions
https://read.qxmd.com/read/37842815/unraveling-the-solvent-stability-on-the-cathode-surface-of-li-o-2-batteries-by-using-in-situ-vibrational-spectroscopies
#43
JOURNAL ARTICLE
Aimin Ge, Ryuuta Nagai, Kota Nemoto, Bingbing Li, Koki Kannari, Ken-Ichi Inoue, Shen Ye
In aprotic lithium-oxygen (Li-O2 ) batteries, solvent properties are crucial in the charge/discharge processes. Therefore, a thorough understanding of the solvent stability at the cathode surface during the oxygen reduction/evolution reactions (ORR/OER) is essential for the rational design of high-performance electrolytes. In this study, the stability of typical solvents, a series of glyme solvents with different chain lengths, has been investigated during the ORR/OER by in situ vibrational spectroscopy measurements of sum frequency generation (SFG) spectroscopy and infrared reflection absorption spectroscopy (IRRAS)...
October 16, 2023: Faraday Discussions
https://read.qxmd.com/read/37830233/water-molecules-mute-the-dependence-of-the-double-layer-potential-profile-on-ionic-strength
#44
JOURNAL ARTICLE
Aditya Limaye, Dylan Suvlu, Adam P Willard
We present the results of molecular dynamics simulations of a nanoscale electrochemical cell. The simulations include an aqueous electrolyte solution with varying ionic strength ( i.e. , concentrations ranging from 0-4 M) between a pair of metallic electrodes held at constant potential difference. We analyze these simulations by computing the electrostatic potential profile of the electric double-layer region and find it to be nearly independent of ionic concentration, in stark contrast to the predictions of standard continuum-based theories...
October 13, 2023: Faraday Discussions
https://read.qxmd.com/read/37814915/bio-based-ether-solvent-and-ionic-liquid-electrolyte-for-sustainable-sodium-air-batteries
#45
JOURNAL ARTICLE
Pierre L Stigliano, Nagore Ortiz-Vitoriano, Lidia Medinilla, Jason E Bara, Juan Miguel López Del Amo, Luis Lezama, Maria Forsyth, David Mecerreyes, Cristina Pozo-Gonzalo
Sodium-air batteries (SABs) are receiving considerable attention for the development of next generation battery alternatives due to their high theoretical energy density (up to 1105 W h kg-1 ). However, most of the studies on this technology are still based on organic solvents; in particular, diglyme, which is highly flammable and toxic for the unborn child. To overcome these safety issues, this research investigates the first use of a branched ether solvent 1,2,3-trimethoxypropane (TMP) as an alternative electrolyte to diglyme for SABs...
October 10, 2023: Faraday Discussions
https://read.qxmd.com/read/37814783/convergence-of-dissolving-and-melting-at-the-nanoscale
#46
JOURNAL ARTICLE
C Chen, X Wang, K Binder, U Pöschl, H Su, Y Cheng
Phase transitions of water and its mixtures are of fundamental importance in physical chemistry, the pharmaceutical industry, materials sciences, and atmospheric sciences. However, current understanding remains elusive to explain relevant observations, especially at the nanoscale. Here, by using molecular dynamics simulations, we investigate the dissolution of sodium chloride (NaCl) nanocrystals with volume-equivalent diameters from 0.51 to 1.75 nm. Our results show that the dissolution of NaCl in aqueous nanodroplets show a strong size dependence, and its solubility can be predicted by the Ostwald-Freundlich equation and Gibbs-Duhem equation after considering a size-dependent solid-liquid surface tension...
October 10, 2023: Faraday Discussions
https://read.qxmd.com/read/37812402/solvent-dependent-iodide-interactions-in-lio-2-electrolytes-a-molecular-dynamics-study
#47
JOURNAL ARTICLE
Erlendur Jónsson, Astrid H Berge, Clare P Grey, Israel Temprano
Iodide-based redox mediation in Li-O2 batteries is regarded as a promising system due to its relatively high round-trip efficiency, compared to alternative systems. Here we explore the role of electrolyte composition in the solvation of I- , which has been shown to be critical for the efficient operation of this redox mediator, using a molecular dynamics approach. A combinatorial exploration of I- and H2 O concentrations was performed, for a fixed concentration of Li+ , across a series of glymes, with increasing chain length (mono- to tetraglyme)...
October 9, 2023: Faraday Discussions
https://read.qxmd.com/read/37807702/engineering-considerations-for-practical-lithium-air-electrolytes
#48
JOURNAL ARTICLE
James H J Ellison, Clare P Grey
Lithium-air batteries promise exceptional energy density while avoiding the use of transition metals in their cathodes, however, their practical adoption is currently held back by their short lifetimes. These short lifetimes are largely caused by electrolyte breakdown, but despite extensive searching, an electrolyte resistant to breakdown has yet to be found. This paper considers the requirements placed on an electrolyte for it to be considered usable in a practical cell. We go on to examine ways, through judicious cell design, of relaxing these requirements to allow for a broader range of compounds to be considered...
October 9, 2023: Faraday Discussions
https://read.qxmd.com/read/37800181/-operando-detection-and-suppression-of-spurious-singlet-oxygen-in-li-o-2-batteries
#49
JOURNAL ARTICLE
Daniel Córdoba, Leandro N Benavides, Daniel H Murgida, Hernan B Rodríguez, Ernesto J Calvo
The rechargeable lithium air (oxygen) battery (Li-O2 ) has very high energy density, comparable to that of fossil fuels (∼3600 W h kg-1 ). However, the parasitic reactions of the O2 reduction products with solvent and electrolyte lead to capacity fading and poor cyclability. During the oxygen reduction reaction (ORR) in aprotic solvents, the superoxide radical anion (O2 ˙- ) is the main one-electron reaction product, which in the presence of Li+ ions undergoes disproportionation to yield Li2 O2 and O2 , a fraction of which results in singlet oxygen (1 O2 )...
October 6, 2023: Faraday Discussions
https://read.qxmd.com/read/37799072/first-principles-spectroscopy-of-aqueous-interfaces-using-machine-learned-electronic-and-quantum-nuclear-effects
#50
JOURNAL ARTICLE
Venkat Kapil, Dávid Péter Kovács, Gábor Csányi, Angelos Michaelides
Vibrational spectroscopy is a powerful approach to visualising interfacial phenomena. However, extracting structural and dynamical information from vibrational spectra is a challenge that requires first-principles simulations, including non-Condon and quantum nuclear effects. We address this challenge by developing a machine-learning enhanced first-principles framework to speed up predictive modelling of infrared, Raman, and sum-frequency generation spectra. Our approach uses machine learning potentials that encode quantum nuclear effects to generate quantum trajectories using simple molecular dynamics efficiently...
October 6, 2023: Faraday Discussions
https://read.qxmd.com/read/37795954/spiers-memorial-lecture-water-at-interfaces
#51
JOURNAL ARTICLE
Shane W Devlin, Franky Bernal, Erika J Riffe, Kevin R Wilson, Richard J Saykally
In this article we discuss current issues in the context of the four chosen subtopics for the meeting: dynamics and nano-rheology of interfacial water, electrified/charged aqueous interfaces, ice interfaces, and soft matter/water interfaces. We emphasize current advances in both theory and experiment, as well as important practical manifestations and areas of unresolved controversy.
October 5, 2023: Faraday Discussions
https://read.qxmd.com/read/37795935/are-saxs-and-sans-suitable-to-extract-information-on-the-role-of-water-for-electric-double-layer-formation-at-the-carbon-aqueous-electrolyte-interface
#52
JOURNAL ARTICLE
Malina Seyffertitz, Sebastian Stock, Max Valentin Rauscher, Christian Prehal, Sylvio Haas, Lionel Porcar, Oskar Paris
This study reports on the applicability of X-ray transmission (XRT), small- and wide-angle X-ray scattering (SAXS/WAXS) and small-angle neutron scattering (SANS) for investigating fundamental processes taking place in the working electrode of an electric double-layer capacitor with 1 M RbBr aqueous electrolyte at different applied potentials. XRT and incoherent neutron scattering are employed to determine global ion- and water-concentration changes and associated charge-balancing mechanisms. We showcase the suitability of SAXS and SANS, respectively, to get complementary information on local ion and solvent rearrangement in nanoconfinement, but also underscore the limitations of simple qualitative models, asking for more quantitative descriptions of water-water and ion-water interactions via detailed atomistic modelling approaches...
October 5, 2023: Faraday Discussions
https://read.qxmd.com/read/37795538/biological-lipid-hydration-distinct-mechanisms-of-interfacial-water-alignment-and-charge-screening-for-model-lipid-membranes
#53
JOURNAL ARTICLE
Clara-Magdalena Saak, Lisa B Dreier, Kevin Machel, Mischa Bonn, Ellen H G Backus
Studying lipid monolayers as model biological membranes, we demonstrate that water molecules interfacing with different model membranes can display preferential orientation for two distinct reasons: due to charges on the membrane, and due to large dipole fields resulting from zwitterionic headgroups. This preferential water orientation caused by the charge or the dipolar field can be effectively neutralized to net-zero water orientation by introducing monolayer counter-charges ( i.e. lipids with oppositely charged headgroups)...
October 5, 2023: Faraday Discussions
https://read.qxmd.com/read/37794776/hydrophobic-hydration-of-the-hydrocarbon-adamantane-in-amorphous-ice
#54
JOURNAL ARTICLE
Sukhpreet K Talewar, Luis Carlos Pardo, Thomas F Headen, Siriney O Halukeerthi, Bharvi Chikani, Alexander Rosu-Finsen, Christoph G Salzmann
Hydrophobic molecules are by definition difficult to hydrate. Previous studies in the area of hydrophobic hydration have therefore often relied on using amphiphilic molecules where the hydrophilic part of a molecule enabled the solubility in liquid water. Here, we show that the hydrophobic adamantane (C10 H16 ) molecule can be fully hydrated through vapour codeposition with water onto a cryogenic substrate at 80 K resulting in the matrix isolation of adamantane in amorphous ice. Using neutron diffraction in combination with the isotopic substitution method and the empirical potential structure refinement technique, we find that the first hydration shell of adamantane is well structured consisting of a hydrogen-bonded cage of 28 water molecules that is also found in cubic structure II clathrate hydrates...
October 5, 2023: Faraday Discussions
https://read.qxmd.com/read/37791990/the-limit-of-macroscopic-homogeneous-ice-nucleation-at-the-nanoscale
#55
JOURNAL ARTICLE
John A Hayton, Michael B Davies, Thomas F Whale, Angelos Michaelides, Stephen J Cox
Nucleation in small volumes of water has garnered renewed interest due to the relevance of pore condensation and freezing under conditions of low partial pressures of water, such as in the upper troposphere. Molecular simulations can in principle provide insight on this process at the molecular scale that is challenging to achieve experimentally. However, there are discrepancies in the literature as to whether the rate in confined systems is enhanced or suppressed relative to bulk water at the same temperature and pressure...
October 4, 2023: Faraday Discussions
https://read.qxmd.com/read/37791894/a-solid-state-li-air-battery-computational-studies-of-interfaces-and-relevance-to-discharge-mechanism
#56
JOURNAL ARTICLE
Nannan Shan, Anh T Ngo, Alireza Kondari, Mohammad Asadi, Larry A Curtiss
There is much interest in developing new energy storage systems to replace currently available ones that mainly work based on Li-ion intercalations. One attractive area is the Li-air battery for which most of the research has involved liquid electrolytes. There have been few studies on the use of a solid electrolyte in a Li-air battery. Recently, we reported the successful use of a solid-state electrolyte in a Li-air battery resulting in a Li2 O product and potentially much higher energy density than in a Li-air battery based on either a Li2 O2 or LiO2 product ( Science , 2023, 379 , 499)...
October 4, 2023: Faraday Discussions
https://read.qxmd.com/read/37791889/a-first-principles-machine-learning-force-field-for-heterogeneous-ice-nucleation-on-microcline-feldspar
#57
JOURNAL ARTICLE
Pablo M Piaggi, Annabella Selloni, Athanassios Z Panagiotopoulos, Roberto Car, Pablo G Debenedetti
The formation of ice in the atmosphere affects precipitation and cloud properties, and plays a key role in the climate of our planet. Although ice can form directly from liquid water under deeply supercooled conditions, the presence of foreign particles can aid ice formation at much warmer temperatures. Over the past decade, experiments have highlighted the remarkable efficiency of feldspar minerals as ice nuclei compared to other particles present in the atmosphere. However, the exact mechanism of ice formation on feldspar surfaces has yet to be fully understood...
October 4, 2023: Faraday Discussions
https://read.qxmd.com/read/37791643/materials-for-electrosynthesis-general-discussion
#58
Mickaël Avanthay, Belen Batanero, Pim Broersen, Anthony Choi, Robert Francke, Mini Mol Menamparambath, Shelley D Minteer, Eniola Sokalu, Jeannie Z Y Tan
No abstract text is available yet for this article.
October 4, 2023: Faraday Discussions
https://read.qxmd.com/read/37791622/raman-and-ir-spectra-of-water-under-graphene-nanoconfinement-at-ambient-and-extreme-pressure-temperature-conditions-a-first-principles-study
#59
JOURNAL ARTICLE
Rui Hou, Chu Li, Ding Pan
The nanoconfinement of water can result in dramatic differences in its physical and chemical properties compared to bulk water. However, a detailed molecular-level understanding of these properties is still lacking. Vibrational spectroscopy, such as Raman and infrared, is a popular experimental tool for studying the structure and dynamics of water, and is often complemented by atomistic simulations to interpret experimental spectra, but there have been few theoretical spectroscopy studies of nanoconfined water using first-principles methods at ambient conditions, let alone under extreme pressure-temperature conditions...
October 4, 2023: Faraday Discussions
https://read.qxmd.com/read/37791607/feasibility-of-achieving-two-electron-k-o-2-batteries
#60
JOURNAL ARTICLE
Lei Qin, Huiling Ao, Yiying Wu
A deep understanding of the oxygen (O2 ) reduction and evolution mechanisms is crucial for understanding metal-O2 batteries. It has become evident that the instability of superoxide in the presence of lithium (Li) ions and sodium (Na) ions is the root cause for the poor reversibility and energy efficiency of Li-O2 and Na-O2 batteries. A straightforward yet elegant method is stabilizing superoxide with the larger potassium (K) ions. Superoxide-based K-O2 batteries, invented by our group in 2013, are operated based on one-electron redox of O2 /potassium superoxide (KO2 ) and have high energy efficiencies without any electrocatalysts...
October 4, 2023: Faraday Discussions
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