Martin P. Andersson

Learn More
We have calculated optimal frequency scaling factors for the B3LYP/ 6-311+G(d,p) method for fundamental vibrational frequencies on the basis of a set of 125 molecules. Using the new scaling factor, the vibrational frequencies calculated with the triple-zeta basis set 6-311+G(d,p) give significantly better accuracy than those calculated with the double-zeta(More)
The distribution of ions and charge at solid-water interfaces plays an essential role in a wide range of processes in biology, geology and technology. While theoretical models of the solid-electrolyte interface date back to the early 20th century, a detailed picture of the structure of the electric double layer has remained elusive, largely because of(More)
We have used density functional theory and the implicit solvent model, COSMO-RS, to investigate how the acidity constant, pKa, of organic acids and bases adsorbed at the organic compound-aqueous solution interface changes, compared to its value in the aqueous phase. The pKa determine the surface charge density of the molecules that accumulate at the(More)
The interfacial tension between two liquids is the free energy per unit surface area required to create that interface. Interfacial tension is a determining factor for two-phase liquid behavior in a wide variety of systems ranging from water flooding in oil recovery processes and remediation of groundwater aquifers contaminated by chlorinated solvents to(More)
We show that H/D exchange between H(2)O and D(2)O in ultrathin ice films adsorbed on Cu(100) does not occur through autoionization at temperatures below 140 K. The exchange is, however, facile if a proton deficiency is induced in the ice films by having small amounts of OH preadsorbed on the copper surface. The system was studied using surface infrared(More)
Real-time, embedded systems and Linux are commonly used words in these days. This thesis looks deeper into the possibility of turning Linux into a realtime operating system. Particularly, it investigates available hard real-time solutions for Linux, but also looks into the soft variants for completeness. RTAI is selected as a suitable solution for Axis and(More)
The adsorption behavior of calcium carbonate is an important factor in many processes in nature, industry, and biological systems. We determined and compared the adsorption energies for a series of small molecules of different sizes and polarities (i.e., water, several alcohols, and acetic acid) on three synthetic CaCO3 polymorphs (calcite, aragonite, and(More)
Metasedimentary rocks from Isua, West Greenland (over 3,700 million years old) contain 13C-depleted carbonaceous compounds, with isotopic ratios that are compatible with a biogenic origin. Metamorphic garnet crystals in these rocks contain trails of carbonaceous inclusions that are contiguous with carbon-rich sedimentary beds in the host rock, where carbon(More)
The anharmonic properties of a surface intermediate, methoxy, adsorbed on Cu(100) are investigated by surface infrared overtone spectroscopy and density-functional-theory electronic structure calculations. The anharmonicity is measured in the zero-coverage limit, and it is observed that the anharmonicity is increased upon adsorption as compared with the(More)
Green rust is a naturally occurring layered mixed-valent ferrous-ferric hydroxide, which can react with a range of redox-active compounds. Sulfate-bearing green rust is generally thought to have interlayers composed of sulfate and water. Here, we provide evidence that the interlayers also contain monovalent cations, using X-ray photoelectron spectroscopy(More)