Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field.

prosECCo75 is an optimized force field effectively incorporating electronic polarization via charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular dynamics simulations for interactions in biologically relevant systems involving water, ions, proteins, lipids, and saccharides. Recognizing the inherent limitations of nonpolarizable force fields in precisely modeling electrostatic interactions essential for various biological processes, we mitigate these shortcomings by accounting for electronic polarizability in a physically rigorous mean-field way that does not add to computational costs.

Hydrogen bond redistribution effects in mixtures of protic ionic liquids sharing the same cation: non-ideal mixing with large negative mixing enthalpies.

We report a joint experimental and theoretical study characterising the hydrogen bond (HB) redistribution in mixtures of two different protic ionic liquids (PILs) sharing the same cation: triethylammonium-methanesulfonate ([TEA][OMs]) and triethylammonium-trifluoromethanesulfonate ([TEA][OTf]). The mixing behaviour deviates strongly from ideality, exhibiting large negative energies of mixing. In the PIL, the [TEA] cation acts as a HB donor, being able to donate a single HB.

Why Do Liquids Mix? The Mixing of Protic Ionic Liquids Sharing the Same Cation Is Apparently Driven by Enthalpy, Not Entropy.

We study hydrogen bond (HB) redistribution in mixtures of two protic ionic liquids (PILs) sharing the same cation: triethylammonium methanesulfonate ([TEA][OMs]) and triethylammonium trifluoromethanesulfonate ([TEA][OTf]). The mixtures exhibit large negative energies of mixing. Based on results obtained from atomic detail molecular dynamics (MD) simulations, we derive a lattice model, discriminating between HB and intermolecular interactions.

Balance Between Contact and Solvent-Separated Ion Pairs in Mixtures of the Protic Ionic Liquid [EtNH][MeSO] with Water Controlled by Water Content and Temperature.

The formation of aggregates of ionic species is a crucial process in liquids and solutions. Ion speciation is particularly interesting for the case of ionic liquids (ILs) since these Coulombic fluids consist solely of ions. Most of their unique properties, such as enthalpies of vaporization and conductivities, are strongly related to ion pair formation.

Thermodynamics of -Isopropylacrylamide in Water: Insight from Experiments, Simulations, and Kirkwood-Buff Analysis Teamwork.

The behavior of thermoresponsive polymer poly(-isopropylacrylamide) (PNiPAM), an essential building block in the design of smart soft materials, in aqueous solutions has attracted much interest, which contrasts with our knowledge of -isopropylacrylamide (NiPAM) monomer. Strikingly, the physicochemical properties of aqueous NiPAM are similarly rich, and their understanding is far from being complete. This stems from the lack of accurate thermodynamic data and quantitative model for atomistic simulations.

Highly viscoelastic films at the water/air interface: α-Cyclodextrin with anionic surfactants.

This work showcases the remarkable viscoelasticity of films consisting of α-cyclodextrin (α-CD) and anionic surfactants (S) at the water/air interface, the magnitude of which has not been observed in similar systems. The anionic surfactants employed are sodium salts of a homologous series of n-alkylsulfates (n = 8-14) and of dodecylsulfonate. Our hypothesis was that the very high viscoelasticity can be systematically related to the bulk and interfacial properties of the system.

Complex methodology for rational design of Apremilast-benzoic acid co-crystallization process.

A new co-crystal of pharmaceutical active ingredient Apremilast was successfully designed in this work. The discovered co-crystal with benzoic acid significantly improves key properties like the dissolution and stability of an otherwise poorly soluble Apremilast. A crystallization process was developed, which includes efficient solvent selection and ternary phase diagram construction to minimize risks during scale up.

Complexation thermodynamics of α-cyclodextrin with ionic surfactants in water.

The interaction of α-cyclodextrin (α-CD) with ten ionic surfactants (S) in water was systematically examined using isothermal titration calorimetry. The S comprised cationic and anionic head groups while the hydrocarbon alkyl chain length varied from eight to fourteen carbon atoms. The heat data were measured at five temperatures ranging from 283.

Interaction of ionic liquids ions with natural cyclodextrins.

The interaction of natural α-, β-, and γ-cyclodextrins (CDs) with 14 hydrophobic ionic moieties of ionic liquids (ILs) was systematically examined in dilute aqueous solutions using isothermal titration microcalorimetry (ITC) and NMR spectroscopy. The studied cationic and anionic moieties involved some recently developed heavily fluorinated structures, as well as some others of common use. To isolate the effect of a given ion, the measurements were performed on salts containing the hydrophobic IL ion in question and a complexation-inactive counterion.

Refined non-steady-state gas-liquid chromatography for accurate determination of limiting activity coefficients of volatile organic compounds in water: application to C(1)-C(5) alkanols.

This work presents a new refined method of non-steady-state gas-liquid chromatography (NSGLC) suitable for determination of limiting activity coefficients of VOCs in water. The modifications done to the original NSGLC theory address its elements (as the solvent elution rate from the column) as well as other new aspects. The experimental procedure is modified accordingly, taking advantage of current technical innovations.