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In this report we present a theoretical investigation of the potential-energy diagram for water formation from adsorbed O and H species on Rh(111) and Pt(111) surfaces. The study is based on accurate first-principles calculations applying…
The work of this thesis comprises extensive Noncontact Atomic Force Microscopy (NC-AFM) characterization of clean metal-oxide (YSZ(100)/(111) and MgO(100)) and graphitic (HOPG) supports as templates for the novel, photochemically induced…
Convective flows coupled with solidification or melting in water bodies play a major role in shaping geophysical landscapes. Particularly in relation to the global climate warming scenario, it is essential to be able to accurately quantify…
Bulk water presents a large number of crystalline and amorphous ices. Hydrophobic nanoconfinement is known to affect the tendency of water to form ice and to reduce the melting temperature. However, a systematic study of the ice phases in…
Water ice is abundant in protoplanetary disks. Its sticking properties are therefore important during phases of collisional growth. In this work, we study the sticking and rolling of 1.1 mm ice grains at different temperatures. We find a…
We present measurements of the diffusion-limited growth of ice crystals from water vapor at different supersaturation levels in air at a temperature of -15 C. Starting with thin, c-axis ice needle crystals, the subsequent growth…
Motivated by recent experiments showing the promise of noble gases as cryoprotectants, we perform molecular dynamics modeling of phase transitions in water with xenon under cooling. We study the structure and dynamics of xenon water…
Using variable temperature scanning tunneling microscopy and dI/dz barrier height spectroscopy, the structure of water on h-BN/Rh(111) nanomesh has been investigated. Below its desorption temperature, two distinct phases of water…
Context. The long-term evolution of an atmosphere and the remote detectability of its chemical constituents are susceptible to how the atmospheric gas responds to stellar irradiation. The response remains poorly characterized for water and…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
NaCl solvation turns the fS portion molecules into the hydrating supersolid phase by ionic polarization and leaves the rest fO portion ordinary. Polarization shortens and stiffens the HO bond and does the O:H nonbond contrastingly in the…
Recent first-principle calculations unveiled a distinctive dynamic behavior in water molecule rotation during the melting process of highly confined water, indicating a notable time-scale separation in diffusion. In this short paper, we…
Hydrogen hydrates (HH) are a unique class of materials composed of hydrogen molecules confined within crystalline water frameworks. Among their multiple phases, the filled ice structures, particularly the cubic C2 phase, exhibit…
We study the dynamics of water confined between hydrophobic flat surfaces at low temperature. At different pressures, we observe different behaviors that we understand in terms of the hydrogen bonds dynamics. At high pressure, the formation…
Studies of liquid water in its supercooled region have led to many insights into the structure and behavior of water. While bulk water freezes at its homogeneous nucleation temperature of approximately 235 K, for protein hydration water,…
Nucleation plays a critical role in many physical and biological phenomena ranging from crystallization, melting and evaporation to the formation of clouds and the initiation of neurodegenerative diseases. However, nucleation is a…
The gas-phase chemistry of water in protoplanetary disks is analyzed with a model based on X-ray heating and ionization of the disk atmosphere. Several uncertain processes appear to play critical roles in generating the column densities of…
We measured the binding energy of N$_2$, CO, O$_2$, CH$_4$, and CO$_2$ on non-porous (compact) amorphous solid water (np-ASW), of N$_2$ and CO on porous amorphous solid water (p-ASW), and of NH$_3$ on crystalline water ice. We were able to…
Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous…
The difficult intercalation of sodium (Na) into graphite is studied by systematic and long-time investigations (of up to 2 years) using highly oriented pyrolytic graphite (HOPG). By studying chemical insertion of solid, liquid and gaseous…