Related papers: Grand Canonical Monte Carlo Simulation of Hydrogen…
Molecular hydrogen is at the core of hydrogen energy applications and has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However, hydrogen gas storage is a major bottleneck for its large-scale use…
Grand Canonical Monte Carlo is an important method for performing molecular-level simulations and assisting the study and development of nanoporous materials for gas capture application. These simulations are based on the use of force…
We derive an efficient method for the insertion of structured particles in grand canonical Monte Carlo simulations of adsorption in very confining geometries. We extend this method to path integral simulations and use it to calculate the…
Novel materials capable of storing hydrogen or/and methane at high gravimetric and volumetric densities are required for hydrogen vehicles to be widely employed as a clean alternative to fossil-based vehicles. Metal-Organic Frameworks…
Sorbent materials are a promising alternative to advance hydrogen storage technologies. The general disadvantage is the relatively weak solid-gas interaction and adsorption energy, providing low gravimetric and volumetric capacities and…
The increasing demand for sustainable energy solutions necessitates advancements in hydrogen storage technologies. This study investigates the hydrogen adsorption characteristics of graphene and a (8,0) carbon nanotube (CNT) decorated with…
By using a newly fitted multi-parameter potential to describe the van der Waals interaction between carbon and molecular hydrogen, we study the hydrogen storage inside carbon nanotubes (CNT's) under pressure in gigapascal range. Comparing…
Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be…
The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT) calculations. For this…
Porous nanocarbon materials are seen as potential excellent materials for hydrogen storage due to their high surface area, excellent cycling stability and favorable kinetics. This study employs Density Functional Theory (DFT) simulations to…
Adsorption of ortho-deuterium and para-hydrogen films on a graphite substrate, pre-plated with a single atomic layer of krypton, is studied theoretically by means of quantum Monte Carlo simulations at low temperature. Our model explicitly…
The low-temperature properties of one and two layers of parahydrogen adsorbed on graphite are investigated theoretically through Quantum Monte Carlo simulations. We adopt a microscopic model that explicitly includes the corrugation of the…
We investigate the mechanical and adsorption properties of single-walled carbon nanotubes (SWCNTs) filled with greenhouse gases through Grand Canonical Monte Carlo (GCMC) and Molecular Dynamics (MD) simulations using a recently developed…
The interaction strength of molecular hydrogen and water to carbon nanomaterials is relevant to, among many applications, hydrogen storage, water treatment, and water flow. However, accurate interaction energies for hydrogen and water with…
Adsorption and separation properties of gyroidal nanoporous carbons (GNCs) - a new class of exotic nanocarbon materials are studied for the first time using hyper parallel tempering Monte Carlo Simulation technique. Porous structure of GNC…
Structural defects in materials such as vacancies, grain boundaries, and dislocations may trap hydrogen and a local accumulation of hydrogen at these defects can lead to the degradation of the materials properties. An important aspect in…
This paper is an expanded edition of the rapid communication published several years ago by the author (Phys. Rev. B, v76, 041402(R), 2007) on the simulation of wetting transition of water on graphite, aiming to provide more details on the…
Heat transfer at the liquid/solid interface, especially at the nanoscale, has enormous importance in nanofluids. This study investigates liquid/solid interfacial thermal resistance and structure of the formed molecular nanolayer around a…
Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only…
Adsorption of 4He on atomically flat substrates such as graphene provides a route towards the engineering of low dimensional quantum phases including superfluids and strongly interacting insulators. In this study, we explore the effects of…