Institutt for kjemi: Nye registreringer
Viser treff 81-100 av 1404
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How far can we stretch the timescale with RETIS?
(Peer reviewed; Journal article, 2023)Molecular dynamics (MD) and Monte Carlo (MC) have long coexisted as two main independent branches of molecular simulation. In the late eighties, however, algorithms based on the combination of both were created such as ... -
Path sampling with memory reduction and replica exchange to reach long permeation timescales
(Journal article, 2023)Assessing kinetics in biological processes with molecular dynamics simulations remains a computational and conceptual challenge, given the large time and length scales involved. For kinetic transport of biochemical compounds ... -
Predicting Silica Deposition from Superheated, Pressurized Steam Using Numerical Modeling of Nucleation, Agglomeration and Deposition
(Peer reviewed; Journal article, 2023)A model that can be used to quantify silica deposition from superheated depressurized steam is developed. Classical nucleation theory, agglomeration and deposition onto a wall are combined in a numerical model that calculates ... -
Urban stormwater capture for water supply: look out for persistent, mobile and toxic substances
(Journal article; Peer reviewed, 2023)Urban stormwater was traditionally managed for flood control and property protection. But this view is changing as urban stormwater is increasingly recognized as an underused water resource. As cities implement stormwater ... -
Exchanging Replicas with Unequal Cost, Infinitely and Permanently
(Peer reviewed; Journal article, 2022)We developed a replica exchange method that is effectively parallelizable even if the computational cost of the Monte Carlo moves in the parallel replicas are considerably different, for instance, because the replicas run ... -
Cassie-Baxter and Wenzel States and the Effect of Interfaces on Transport Properties across Membranes
(Peer reviewed; Journal article, 2021)Mass transfer across a liquid-repelling gas permeable membrane is influenced by the state(s) of the liquid–vapor interface(s) on the surface of the membrane, the pore geometry, and the solid–fluid interactions inside the ... -
Structural, Mechanical, Electronic and Thermodynamic Analysis of Calcium Aluminum Silicate Crystalline Phases in Stone Wool Insulation Materials: A first-principles study
(Peer reviewed; Journal article, 2023)Stone wool materials have gained considerable attention due to their effectiveness as thermal and acoustic insulation solutions. The comprehension of crystal structure properties is pivotal in determining the overall ... -
Thermo-osmotic pressure and resistance to mass transport in a vapor-gap membrane
(Peer reviewed; Journal article, 2021)We have investigated the transport of fluid through a vapor-gap membrane. The transport due to a membrane temperature difference was investigated under isobaric as well as non-isobaric conditions. Such a concept is relevant ... -
Enhancing Palladium Recovery Rates in Industrial Residual Solutions through Electrodialysis
(Peer reviewed; Journal article, 2023)Palladium is a vital commodity in the industry. To guarantee a stable supply in the future, it is imperative to adopt more effective recycling practices. In this proof-of-concept study, we explore the potential of ... -
Adamantyl Side Chains as Anti-Aggregating Moieties in Dyes for Dye-Sensitized Solar Cells
(Peer reviewed; Journal article, 2022)Designing and evaluating novel dye concepts is crucial for the development of the field of dye-sensitized solar cells (DSSCs). In our recent report, the novel concept of tethering the anti-aggregation additive chenodeoxycholic ... -
Insight into the role of excess hydroxide ions in silicate condensation reactions
(Peer reviewed; Journal article, 2023)The formation of silicate oligomers in the early stages is key to zeolite synthesis. The pH and the presence of hydroxide ions are important in regulating the reaction rate and the dominant species in solutions. This paper ... -
Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory
(Journal article, 2021)Time-resolved near-edge X-ray absorption fine structure (TR-NEXAFS) spectroscopy is a powerful technique for studying photochemical reaction dynamics with femtosecond time resolution. In order to avoid ambiguity in TR-NEXAFS ... -
Seebeck, Peltier, and Soret effects: On different formalisms for transport equations in thermogalvanic cells
(Peer reviewed; Journal article, 2023)Thermogalvanic cells convert waste heat directly to electric work. There is an abundance of waste heat in the world and thermogalvanic cells may be underused. We discuss theoretical tools that can help us understand and ... -
Reversible heat effects of lithium metal- and porous lithium iron phosphate electrodes
(Peer reviewed; Journal article, 2023)We report Peltier heats and reaction entropy of cells with lithium metal- and near fully lithiated lithium iron phosphate (LFP) electrodes. The Peltier heats were measured through the Seebeck coefficient of thermogalvanic ... -
Transient Resonant Auger-Meitner Spectra of Photoexcited Thymine
(Journal article; Peer reviewed, 2021)We present the first investigation of excited state dynamics by resonant Auger–Meitner spectroscopy (also known as resonant Auger spectroscopy) using the nucleobase thymine as an example. Thymine is photoexcited in the UV ... -
Effect of seven different terthiophene π-spacers on dye performance in dye-sensitized solar cells
(Journal article; Peer reviewed, 2022)To ensure high photocurrents from dye-sensitized solar cells (DSSC), it is important that the dye absorbs as much of the energy from the sunlight as possible. To achieve a wide absorption and cover larger parts of the solar ... -
Local equilibrium in liquid phase shock waves
(Peer reviewed; Journal article, 2023) -
The Role of Chloride ion in the Silicate Condensation Reaction from ab Initio Molecular Dynamics Simulations
(Journal article; Peer reviewed, 2023)The comprehension of silicate oligomer formation during the initial stage of zeolite synthesis is of significant importance. In this study, we investigated the effect of chloride ions (Cl–) on silicate oligomerization using ... -
Recycling of paper, cardboard and its PFAS in Norway
(Peer reviewed; Journal article, 2023)Per- and polyfluoroalkyl substances (PFAS) have been used in paper products since the 1960s. PFAS emissions during the life cycle of these products have been substantial sources of these substances to the environment. Here, ... -
Structure-function relationships in the nasal cavity of Arctic and subtropical seals
(Peer reviewed; Journal article, 2023)The heating and moistening of inhaled air, and the cooling and moisture removal from exhaled air, are crucial for the survival of animals under severe environmental conditions. Arctic mammals have evolved specific adaptive ...