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Cutting onions often leads to tear-inducing aerosol release in kitchen, yet the underlying mechanics of droplet generation remain poorly understood. In this work, we combine custom-developed high-speed particle tracking velocimetry (PTV)…
Crystal phase is well studied and presents a periodical atom arrangement in three dimensions lattice, but the "amorphous phase" is poorly understood. Here, by starting from cage-like bicyclocalix[2]arene[2]triazines building block, a…
NaNiO$_2$ is a Ni$^{3+}$-containing layered material consisting of alternating triangular networks of Ni and Na cations, separated by octahedrally-coordinated O anions. At ambient pressure, it features a collinear Jahn--Teller distortion…
I study the experimentally observed metal-to-metal structural phase transition in NaTiO$_2$ using density functional calculations. I do not find the previously proposed low-temperature structure energetically favorable with respect to the…
Recent data have determined that the structure of the high pressure $\epsilon$ phase of solid oxygen consists of clusters composed of four O$_2$ molecules. This finding has opened the question about the nature of the intermolecular…
We study colloidal ordering and disordering on two-dimensional periodic substrates where the number of colloids per substrate minima is two or three. The colloids form dimer or trimer states with orientational ordering, referred to as…
A novel kind of crystal order in high-density nanoconfined bilayer ice is proposed from molecular dynamics and density-functional theory simulations. A first-order transition is observed between a low-temperature proton-ordered solid and a…
Quantum chemical calculations have been employed to investigate the solvation of lithium cations in ethylene carbonate/propylene carbonate and propylene carbonate/dimethyl carbonate mixed electrolytes. The impact of the presence of the…
We consider an $\varepsilon$-periodic ($\varepsilon\to 0$) tubular structure, modelled as a magnetic Laplacian on a metric graph, which is periodic along a single axis. We show that the corresponding Hamiltonian admits norm-resolvent…
We consider dipolar fermions in a two-dimensional square lattice and a harmonic trapping potential. The anisotropy of the dipolar interaction combined with the lattice leads to transitions between phases with density order of different…
We show that in transition metal compounds containing structural metal dimers there may exist in the presence of different orbitals a special state with partial formation of singlets by electrons on one orbital, while others are effectively…
The design of vesicles which become unstable at an easily tuned value of pH is of great interest for targeted drug delivery. We present a microscopic theory for two forms of such vesicles. A model of lipids introduced by us previously is…
Sub-nanometer aqueous clusters containing a single trivalent metal cation can exhibit charge-induced structural instabilities. Here, we present computational evidence that clusters containing a single \ce{Fe^{3+}}, \ce{Lu^{3+}}, or…
Y$_{0.9}$Gd$_{0.1}$Fe$_{2}$, which crystallizes in a C15 cubic structure, can absorb up to 5 H/f.u. and its pressure-composition isotherm displays a multiplateau behavior related to the existence of several hydrides with different crystal…
First-order structural phase transition is a common phenomenon in materials that qualitatively alters their physical properties. Yet, the abrupt first-order nature is usually unexplained by realistic computations, implying an omission of…
Lyotropic liquid crystals can display rich phase behaviour and self-organisation, yet the physical principles underlying their self-assembly into large scale patterns remains understudied. Here, we combine theory, simulations and…
Metallization and dissociation are key transformations in diatomic molecules at high densities particularly significant for modeling giant planets. Using X-ray absorption spectroscopy and atomistic modeling, we demonstrate that in halogens,…
The dynamics of polymeric salt solutions are presented. The salt consists of chains $\rm A$ and $\rm B$, which are chemically different and interact with a Flory-interaction parameter $\chi$, the $\rm A$ chain ends carry a positive charge…
Ultrasonic agitation is a proven method for breaking down layered materials such as MoS2 into single or few layer nanoparticles. In this experiment, MoS2 powder is sonicated in isopropanol for an extended period of time in an attempt to…
A series of CaxCoO2 (0.15 <= x <= 0.40) materials have been prepared by means of ion exchange reaction from NaxCoO2. Transmission electron microscopy (TEM) measurements revealed a rich variety of structural phenomena resulting from cation…