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Experiments and computer simulations demonstrate that water spontaneously fills the hydrophobic cavity of a carbon nanotube. To gain a quantitative thermody- namic understanding of this phenomenon, we use the recently developed Two Phase…
We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…
The mitigation of climate change requires a fundamental transition of the energy system. Affordability, reliability and the reduction of greenhouse gas emissions constitute central but often conflicting targets for this energy transition.…
We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the number…
This study employs density functional theory (DFT) and density functional tight-binding theory (DFTB) to determine the adsorption properties of carbon dioxide (CO$_2$), methane (CH$_4$), and dihydrogen (H$_2$) in carbophenes functionalized…
Designing cooling protocols is believed to require knowledge of the system spectrum. In contrast, cooling in nature occurs whenever the system is coupled to a cold bath. How does nature know how to cool? A natural cold bath can be mimicked…
We study a system consisting of a particle adsorbed on a carbon nanotube resonator. The particle is allowed to diffuse along the resonator, in order to enable study of e.g. room temperature mass sensing devices. The system is initialized in…
Understanding the history and evolution of small bodies, such as dust grains and comets, in planet-forming disks is very important to reveal the architectural laws responsible for the creation of planetary systems. These small bodies in…
Explaining the evidence for surface liquid water on early Mars has been a challenge for climate modelers, as the sun was ~30% less luminous during the late-Noachian. We propose that the additional greenhouse forcing of CO2-H2…
A longstanding problem in astrochemistry is how molecules can be maintained in the gas phase in dense inter- and circumstellar regions. Photodesorption is a non-thermal desorption mechanism, which may explain the small amounts of observed…
We demonstrate that the driving forces for ion adsorption to the air-water interface for point charge models results from both cavitation and a term that is of the form of a negative electrochemical surface potential. We carefully…
A new experimental set-up INterStellar Ice-Dust Experiment (INSIDE), was designed for studying cosmic grain analogues represented by ice-coated carbon- and silicate-based dust grains. In the new instrument, we can simulate physical and…
Indoor air quality in schools and classrooms is paramount for the health and well-being of pupils and staff. CO2 monitors offer a cost-effective way to assess and manage ventilation provision. However, often only a single point measurement…
In recent years, the scientific community has given more and more attention to the issue of climate change and global warming, which is largely attributed to the massive quantity of carbon dioxide emissions. Thus, the demand for a carbon…
The process of CO2 valorization, all the way from capture of CO2 to its electrochemical upgrade, requires significant inputs in each of the capture, upgrade, and separation steps. The gas phase CO2 feed following the capture-and-release…
Electroosmosis is a fascinating effect where liquid motion is induced by an applied electric field. Counter ions accumulate in the vicinity of charged surfaces, triggering a coupling between liquid mass transport and external electric…
Carbon materials have a range of properties such as high electrical conductivity, high specific surface area, and mechanical flexibility are relevant for electrochemical applications. Carbon materials are utilised in energy…
Photocatalytic nitrogen reduction under ambient conditions represents a promising pathway toward sustainable ammonia production. However, the fundamental mechanisms, particularly the role of photogenerated charge carriers and their…
Model calculations are presented which predict whether or not an arbitrary gas experiences significant absorption within carbon nanotubes and/or bundles of nanotubes. The potentials used in these calculations assume a conventional form,…
In carbon capture and sequestration, developing effective monitoring methods is needed to detect and respond to CO2 leakage. CO2 leakage detection methods rely on geophysical observations and monitoring sensor network. However, traditional…