Simulation and measurement of water-induced liquid-liquid phase separation of imidazolium ionic liquid mixtures

The miscibility of ionic liquid (IL) pairs with a common cation (1-ethyl-3-methylimidazolium [C2C1im]) and different anions (bis(trifluoromethylsulfonyl)amide [TFSI], acetate [OAc], and chloride [Cl]) was investigated at a wide range of water concentrations at room temperature. Molecular simulations predicted that the addition of water to the [C2C1im][TFSI]:[C2C1im][OAc] and [C2C1im][TFSI]:[C2C1im][Cl] mixtures would induce a liquid-liquid phase separation and that water addition to the [C2C1im][OAc]:[C2C1im][Cl] mixture would not produce a phase separation. The effect of water on the phase behavior of the IL mixtures was verified experimentally, and the IL and water concentrations were determined in each phase. Of particular importance is the analytical methodology used to determine the species’ concentration, where 1H NMR and a combination of 19F NMR, Karl Fischer titration, and ion chromatography techniques were applied.Joint Center for Energy Storage Research under Contract No. DE-AC0206CH11357Air Force Office of Scientific Research under Contract No. AFOSR FA9550-18-1- 0321

Embodying masculinity in female dominated research settings: A male reflection of ‘doing research’ in massage parlours

This paper reflects on the male experience of conducting fieldwork in massage parlours; off-street settings where women exchange sexual services in predominantly heterosexual monetary transactions. It examines debates surrounding the desirability of gender incongruence between researchers and their informants. By acknowledging the complex interplay of gender and relations in the field, experiences of power are presented as variable and dynamic rather than fixed. Honest and detailed accounts of interactions with sex workers are used to show the complexities of embodying masculinity in clandestine and feminized spaces. The perceived benefits and limitations of gender incongruence are presented. The need to consciously manage and comprehensively reflect upon the impact of gender, and the complex array of power dynamics in the field is discussed

Perceived need for mental health care among non-western labour migrants

Background There is a supposed higher prevalence of common mental disorders among many migrant groups. At the same time, problems are reported regarding underutilisation of mental health services by migrants. Since perceived need for care is a powerful predictor of actual care utilisation, we aimed to study the hypothesis that, given the same level of mental morbidity, non-Western migrants would perceive less need for mental health care than ethnic Dutch residents. Additionally, we studied the extent to which needs are met in both groups, as well as several possible barriers to care. Methods A cross-sectional study with data from the 2004/2005 Amsterdam Health Monitor. Data were complete from 626 ethnic Dutch and non-Western (Turkish and Moroccan) labour migrants. Respondents participated in a structured interview in their own language, which included the perceived need for care questionnaire (PNCQ) and the composite international diagnostic interview (CIDI) version 2.1 for anxiety and depressive disorders. Results Perceived need was much higher among Turkish migrants. Among Moroccans the perceived need was comparable to ethnic Dutch. Turkish migrants also reported that needs were met less often than ethnic Dutch. Differences were explained by a higher prevalence of common mental disorders and higher symptom levels among Turkish. When differences in mental morbidity were taken into account, Moroccans perceived less need for information, drugs, referral to specialised mental health care, or for counselling. The most important barrier to care in all ethnic groups was the preference to solve the problem on one’s own. Conclusion In case of similar mental morbidity, perceived need for care was lower than among ethnic Dutch. The results did not support the hypothesis that in case of similar mental distress, needs of migrants were less often met than needs of ethnic Dutch

Molecular dynamics simulation studies of the interactions between ionic liquids and amino acids in aqueous solution

Although the understanding of the influence of ionic liquids (ILs) on the solubility behavior of biomolecules in aqueous solutions is relevant for the design and optimization of novel biotechnological processes, the underlying molecular-level mechanisms are not yet consensual or clearly elucidated. In order to contribute to the understanding of the molecular interactions established between amino acids and ILs in aqueous media, classical molecular dynamics (MD) simulations were performed for aqueous solutions of five amino acids with different structural characteristics (glycine, alanine, valine, isoleucine, and glutamic acid) in the presence of 1-butyl-3-methylimidazolium bis(trifluoromethyl)sulfonyl imide. The results from MD simulations enable to relate the properties of the amino acids, namely their hydrophobicity, to the type and strength of their interactions with ILs in aqueous solutions and provide an explanation for the direction and magnitude of the solubility phenomena observed in [IL + amino acid + water] systems by a mechanism governed by a balance between competitive interactions of the IL cation, IL anion, and water with the amino acids

Ionic liquids at electrified interfaces

Until recently, “room-temperature” (<100–150 °C) liquid-state electrochemistry was mostly electrochemistry of diluted electrolytes(1)–(4) where dissolved salt ions were surrounded by a considerable amount of solvent molecules. Highly concentrated liquid electrolytes were mostly considered in the narrow (albeit important) niche of high-temperature electrochemistry of molten inorganic salts(5-9) and in the even narrower niche of “first-generation” room temperature ionic liquids, RTILs (such as chloro-aluminates and alkylammonium nitrates).(10-14) The situation has changed dramatically in the 2000s after the discovery of new moisture- and temperature-stable RTILs.(15, 16) These days, the “later generation” RTILs attracted wide attention within the electrochemical community.(17-31) Indeed, RTILs, as a class of compounds, possess a unique combination of properties (high charge density, electrochemical stability, low/negligible volatility, tunable polarity, etc.) that make them very attractive substances from fundamental and application points of view.(32-38) Most importantly, they can mix with each other in “cocktails” of one’s choice to acquire the desired properties (e.g., wider temperature range of the liquid phase(39, 40)) and can serve as almost “universal” solvents.(37, 41, 42) It is worth noting here one of the advantages of RTILs as compared to their high-temperature molten salt (HTMS)(43) “sister-systems”.(44) In RTILs the dissolved molecules are not imbedded in a harsh high temperature environment which could be destructive for many classes of fragile (organic) molecules

High-Throughput Characterization of Porous Materials Using Graphics Processing Units

We have developed a high-throughput graphics processing units (GPU) code that can characterize a large database of crystalline porous materials. In our algorithm, the GPU is utilized to accelerate energy grid calculations where the grid values represent interactions (i.e., Lennard-Jones + Coulomb potentials) between gas molecules (i.e., CH$_{4}$ and CO$_{2}$) and material's framework atoms. Using a parallel flood fill CPU algorithm, inaccessible regions inside the framework structures are identified and blocked based on their energy profiles. Finally, we compute the Henry coefficients and heats of adsorption through statistical Widom insertion Monte Carlo moves in the domain restricted to the accessible space. The code offers significant speedup over a single core CPU code and allows us to characterize a set of porous materials at least an order of magnitude larger than ones considered in earlier studies. For structures selected from such a prescreening algorithm, full adsorption isotherms can be calculated by conducting multiple grand canonical Monte Carlo simulations concurrently within the GPU