arXiv subjects

Klaus S. Lackner

Publications and source records attributed to Klaus S. Lackner.

4 recordsLinked to original sources

arXiv2020

Probing the interactions between interstitial hydrogen atoms in niobium through density functional theory calculations

Past experiments about hydrogen absorption in niobium have revealed specific properties about interactions between interstitial hydrogen atoms. It has been reported that there are long-range attractive and short-range repulsive interactions between interstitial hydrogen atoms in niobium. It has also been reported that these interactions are of many-body nature. While previous understanding of these interactions is based on experimental inferences from past experiments, through these calculations, for the first time, we can understand the nature of the interactions at a fundamental level. In this work, we use Density Functional Theory calculations to study the interactions of interstitial hydrogen atoms in niobium. We report here that these interactions are a combination of an attractive, indirect image interaction and a repulsive, direct interaction. Through our calculations, we also infer here that these interactions indeed have many-body characteristics.

cond-mat.mtrl-sci↗

arXiv2017

The catalytic effect of water in basic hydrolysis of CO$_3{}^{2_-}$ in hydrated clusters

The hydration of ions in nanoscale hydrated clusters is ubiquitous and essential in many physical and chemical processes. Here we show that the hydrolysis reaction is strongly affected by relative humidity. The hydrolysis of CO32- with n = 1-8 water molecules is investigated by ab initio method. For n = 1-5 water molecules, all the reactants follow a stepwise pathway to the transition state. For n = 6-8 water molecules, all the reactants undergo a direct proton transfer to the transition state with overall lower activation free energy. The activation free energy of the reaction is dramatically reduced from 10.4 to 2.4 kcal/mol as the number of water molecules increases from 1 to 6. Meanwhile, the degree of the hydrolysis of CO32- is significantly increased compared to the bulk water solution scenario. The incomplete hydration shells facilitate the hydrolysis of CO32- with few water molecules (especially for n = 6) to be not only thermodynamically favorable but also kinetically favorable. This discovery provides valuable insights for designing efficient sorbents including that for CO2 air capture.

physics.atm-clus↗

arXiv2002

Large bulk matter search for fractional charge particles

We have carried out the largest search for stable particles with fractional electric charge, based on an oil drop method that incorporates a horizontal electric field and upward air flow. No evidence for such particles was found, giving a 95% C.L. upper limit of $1.17\times 10^{-22}$ particles per nucleon on the abundance of fractional charge particles in silicone oil for $0.18 e \le |Q_{residual}| \le 0.82 e$. Since this is the first use of this new method we describe the advantages and limitations of the method.

hep-ex↗

arXiv2001

The Search for Stable, Massive, Elementary Particles

In this paper we review the experimental and observational searches for stable, massive, elementary particles other than the electron and proton. The particles may be neutral, may have unit charge or may have fractional charge. They may interact through the strong, electromagnetic, weak or gravitational forces or through some unknown force. The purpose of this review is to provide a guide for future searches - what is known, what is not known, and what appear to be the most fruitful areas for new searches. A variety of experimental and observational methods such as accelerator experiments, cosmic ray studies, searches for exotic particles in bulk matter and searches using astrophysical observations is included in this review.

hep-ex↗