The pursuit of many research questions requires massive computational resources. State-of-the-art research in physical processes using simulations, the training of neural networks for deep learning, or the analysis of big data are all dependent on the availability of sufficient and performant computational resources. For such research, access to a high-performance computing infrastructure is indispensable. Many scientific workloads from such research domains are inherently parallel and can benefit from the data-parallel architecture of general purpose graphics processing units (GPGPUs). However, GPGPU resources are scarce at Norway's national infrastructure. EPIC is a GPGPU enabled computing research infrastructure at NTNU. It enables NTNU's researchers to perform experiments that otherwise would be impossible, as time-to-solution would simply take too long.

EPIC: An Energy-Efficient, High-Performance GPGPU Computing Research Infrastructure.

PPh4Cl is an antagonistic salt that recently showed promise as a hydrotropic agent. Here, we give mechanistic insights into the PPh4Cl-assisted solubility of a dye molecule using molecular dynamics simulations. Our findings reveal that dye molecules aggregate into a cluster which leads to an accumulation of PPh4+ ions in its vicinity and subsequent exclusion of water molecules from the region. The structural organization is attributed to the preferential interaction of dye molecules and PPh4Cl. The origin of such preference arises from the difference in π-π and CH-π interaction among the pairs. The hydrodynamic radius of PPh4Cl indicates a low propensity for cluster formation, which enhances its hydrotropic behavior. The process of dye dissolution is thermodynamically favored and occurs through a cooperative mechanism. Our studies provide molecular insight into experimental observations crucial for the design of novel hydrotropes with enhanced solubilizing properties.

Elucidating the Hydrotropic Mechanism of the Antagonistic Salt PPh4Cl.

The speculated presence of monomolecular lamellae of antagonistic salts in oil-water mixtures has left several open questions besides their hypothetical existence, including their microscopic structure and stabilization mechanism. Here, we simulate the spontaneous formation of supramolecular aggregates of the antagonistic salt sodium tetraphenylborate (NaBPh4) in water and 3-methylpyridine (3-MP) at the atomistic level. We show that, indeed, the lamellae are formed by a monomolecular layer of the anion, enveloped by 3-MP and hydrated sodium counterions. To understand which thermodynamic forces drive the aggregation, we compare the full-atomistic model with a simplified one for the salt and show that the strong hydrophobic effect granted by the large excluded volume of the anion, together with electrostatic repulsion, suffice to explain the stability of the monomolecular lamellae.

Monolayer Structures of Supramolecular Antagonistic Salt Aggregates.

We study the dependence of the surface tension of a fluid interface on the density profile of a third suspended phase. By means of an approximated model for the binary mixture and of a perturbative approach we derive close formulas for the free energy of the system and for the surface tension of the interface. Our results show a remarkable non-monotonous dependence of the surface tension on the peak of the density of the suspended phase. Our results also predict the local value of the surface tension in the case in which the density of the suspended phase is not homogeneous along the interface.

Inhomogeneous surface tension of chemically active fluid interfaces

In the phase diagram of binary liquid mixtures, the miscibility gap is found with the concomitant liquid-liquid phase separation, wherein temperature is a key parameter to modulate the phase behavior.... 

Unraveling the Interplay of Temperature with Molecular Aggregation and Miscibility in TEA-Water Mixtures

Antagonistic salts are salts which consist of hydrophilic and hydrophobic ions. In a binary mixture of water and organic solvent, these ions preferentially dissolve into different phases. We investigate the effect of an antagonistic salt, tetraphenylphosphonium chloride PPh$_4$Cl, in a mixture of water and 2,6-lutidine by means of Molecular Dynamics (MD) Simulations. For increasing concentrations of the salt the two-phase region is shrunk and the interfacial tension in reduced, in contrast to what happens when a normal salt is added to such a mixture. The MD simulations allow us to investigate in detail the mechanism behind the reduction of the surface tension. We obtain the ion and composition distributions around the interface and determine the hydrogen bonds in the system and conclude that the addition of salt alter the hydrogen bonding.

/pdf/the-vanishing-water-oil-interface-in-the-presence-of-uh3fj3mi6c.pdf

The vanishing water/oil interface in the presence of antagonistic salt.

Antagonistic salts are salts that consist of hydrophilic and hydrophobic ions. In a binary mixture of water and an organic solvent, these ions preferentially dissolve into different phases. We investigate the effect of an antagonistic salt, tetraphenylphosphonium chloride PPh4+Cl-, in a mixture of water and 2,6-lutidine by means of Molecular Dynamics (MD) simulations. For increasing concentrations of the salt, the two-phase region is shrunk and the interfacial tension in reduced, in contrast to what happens when a normal salt is added to such a mixture. The MD simulations allow us to investigate in detail the mechanism behind the reduction of the surface tension. We obtain the ion and composition distributions around the interface and determine the hydrogen bonds in the system and conclude that the addition of salt alters the hydrogen bonding.

/pdf/the-vanishing-water-oil-interface-in-the-presence-of-46l1i1oiwf.pdf

The Vanishing water/oil interface in the presence of antagonistic salt.

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The vanishing water/oil interface in the presence of antagonistic salt.

The Vanishing water/oil interface in the presence of antagonistic salt.