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Reduced dimensionality leads to emergent phenomena in quantum materials and there is a need for accelerated materials discovery of nanoscale quantum materials in reduced dimensions. Thermomechanical nanomolding is a rapid synthesis method…
Atomically thin molecular carbon nanomembranes (CNMs) with intrinsic sub-nanometer porosity are considered as promising candidates for next generation filtration and gas separation applications due to their extremely low thickness, energy…
Morphology plays a crucial role in deciding the chemical and optical properties of nanomaterials due to confinement effects. We report the morphology transition of colloidal molybdenum disulfide (MoS$_2$) nanostructures, synthesized by one…
Motivated by trapping and cooling experiments with non-spherical nanoparticles, we discuss how their combined rotational and translational quantum state is affected by the interaction with a gaseous environment. Based on the quantum master…
Two simple kinetic models of Quantum Size Effect-directed nanocluster self-assembly in circular atomic corrals are discussed. The models correspond to an adsorption (either a physisorption or a chemisorption) and an adsorption-diffusion…
Experimental methods allow the shape and chemical composition of solid surfaces to be controlled at a mesoscopic level. Exposing such structured substrates to a gas close to coexistence with its liquid can produce quite distinct adsorption…
Cellular uptake of nanoplastics is instrumental in their environmental accumulation and transfer to humans through the food chain. Despite extensive studies using spherical plastic nanoparticles, the influence of the morphological…
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 this work we report studies of nitrogen adsorption and desorption onto solid surfaces using computer simulations of the three dimensional Ising model, for systems with complex porous structures at the mesoscopic and microscopic levels. A…
The influence of spatial confinement on the thermally excited stochastic cation dynamics of the room-temperature ionic liquid 1-N-butylpyridinium bis-((trifluoromethyl)sulfonyl)imide ([BuPy][Tf_2N]) inside porous carbide-derived carbons…
Due to the improvement of computer power and the development of efficient algorithms it is now possible to combine high-dimensional quantum dynamical calculations of the dissociative adsorption of molecular beams with reliable ab-initio…
The phase behavior of hydrocarbon fluids confined in porous media has been reported to deviate significantly from that in the bulk environment due to the existence of sub-10nm pores. Though experiments and simulations have measured the…
The quantum Brownian motion of a single neutral particle with nonzero electric dipole moment placed in a photon gas at fixed temperature and close to a conducting wall is here examined. The interaction of the particle with the photon field…
We study phonon-mediated adsorption and desorption of an electron at dielectric surfaces with deep polarization-induced surface potentials where multi-phonon transitions are responsible for electron energy relaxation. Focusing on…
This study presents a unified description of the thermodynamics of ideal quantum gases under nanoscale confinement using a Quantum Phase Space (QPS) formalism. We show that the statistical momentum variances B_ll capture quantum degeneracy:…
A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…
We investigate mass transfer during absorption of atmospheric trace soluble gases by a single droplet whose size is comparable to the molecular mean free path in air at normal conditions. It is assumed that the trace reactant diffuses to…
Polyurethane (PU) and its numerous fine-tuned derivatives are widely employed as CO2 scavengers thanks to (1) physisorption and (2) functionalization of the PU backbone with other CO2 sorbents. In the present work, it has been unraveled why…
Quantum shape effect appears under the size-invariant shape transformations of strongly confined structures. Such a transformation distinctively influences the thermodynamic properties of confined particles. Due to their characteristic…
Combining first-principles density functional theory simulations with IR and Raman experiments, we determine the frequency shift of vibrational modes of CO2 when physiadsorbed in the iso-structural metal organic framework materials Mg-MOF74…