Since the commercial introduction of Ion Mobility coupled with Mass Spectrometry (IM-MS) devices in 2003, a large number of research laboratories have embraced the technique. IM-MS is a fairly rapid experiment used as a molecular separation tool and to obtain structural information. The interpretation of IM-MS data is still challenging and relies heavily on theoretical calculations of the molecule's collision cross section (CCS) against a buffer gas. Here, a new software (HPCCS) is presented, which performs CCS calculations using high perfomance computing techniques. Based on the trajectory method, HPCCS can accurately calculate CCS for a great variety of molecules, ranging from small organic molecules to large protein complexes, using helium or nitrogen as buffer gas with considerable gains in computer time compared to publicly available codes under the same level of theory. HPCCS is available as free software under the Academic Use License at https://github.com/cepid-cces/hpccs. © 2018 Wiley Periodicals, Inc.

Wormlike micelles formed by the addition to cetyltrimethylammonium bromide (CTAB) of a range of aromatic cosolutes with small molecular variations in their structure were systematically studied. Phenol and derivatives of benzoate and cinnamate were used, and the resulting mixtures were studied by oscillatory, steady-shear rheology, and the microstructure was probed by small-angle neutron scattering. The lengthening of the micelles and their entanglement result in remarkable viscoelastic properties, making rheology a useful tool to assess the effect of structural variations of the cosolutes on wormlike micelle formation. For a fixed concentration of CTAB and cosolute (200 mmol L(-1)), the relaxation time decreases in the following order: phenol > cinnamate> o-hydroxycinnamate > salicylate > o-methoxycinnamate > benzoate > o-methoxybenzoate. The variations in viscoelastic response are rationalized by using Mulliken population analysis to map out the electronic density of the cosolutes and quantify the barrier to rotation of specific groups on the aromatics. We find that the ability of the group attached to the aromatic ring to rotate is crucial in determining the packing of the cosolute at the micellar interface and thus critically impacts the micellar growth and, in turn, the rheological response. These results enable us for the first time to propose design rules for the self-assembly of the surfactants and cosolutes resulting in the formation of wormlike micelles with the cationic surfactant CTAB.

Dedicated to the memory of Detlef Schröder for his outstanding contributions to mass spectrometryKeywords: Acidity / Carboxylic acids / Mass spectrometry / Phenols / ProtomersTo address the title question, the relative intrinsic acidities of phenol and benzoic acid as well as the isomeric family of ortho-, meta-, and para-hydroxybenzoic acids were compared. Dissociation of the [PhCO 2 ···H···OPh] -proton-bound dimer showed slightly greater acidity for benzoic acid. Using traveling-wave ion mobility mass spectrometry (TWIM-MS) with CO 2 as the drift gas and post-TWIM collision-induced dissociation, the gaseous deprotonated molecules of the isomeric hydroxybenzoic acids were properly separated and characterized. For the para isomer, an intrinsic gas-phase acidity order inverse to that in solution was found, as before, that is, the phenol site of para-hydroxybenzoic acid was found to be considerably more acidic than its benzoic acid

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