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Phase-Field Crystal (PFC) models are able to resolve atomic length scale features of materials during temporal evolution over diffusive time scales. Traditional PFC models contain solid and liquid phases, however many important materials…
We have conducted laboratory experiments to study the chemistry in hot Jupiter atmospheres with C/O ratio of 0.35. We have compared our results with the ones obtained previously for atmospheres with a C/O ratio of 1 to investigate the…
H2 formation is an important process in post-shock regions, since H2 is an active participant in the cooling and shielding of the environment. The onset of H2 formation therefore has a strong effect on the temperature and chemical evolution…
Advancements in theoretical and algorithmic approaches, workflow engines, and an ever-increasing computational power have enabled a novel paradigm for materials discovery through first-principles high-throughput simulations. A major…
The interface between hemoglobin (Hb) and its environment, in particular water, is of great physiological relevance. Here, results from {\it in vitro}, {\it in vivo}, and computational experiments (molecular dynamics simulations) are…
Metal-organic frameworks (MOFs) provide a versatile and tailorable material platform that embody many desirable attributes for photocatalytic water-splitting. The approach taken in this study was to use Density Functional Theory (DFT) to…
We have investigated the properties of the $\beta$-Ga$_2$O$_3$($\bar201$)/HfO$_2$/Cr/Au MOS (metal-oxide-semiconductor) system after annealing (450$^\circ$C) in different ambient conditions (forming gas, N$_2$ and O$_2$). Defect properties…
Here, we present surface analysis and biocompatibility evaluation of novel composite material based on graphene oxide traded as Hastalex. First, the surface morphology and elemental analysis of the pristine material were examined by atomic…
The design of a biodegradable, environmentally friendly surfactant is carried out, taking the structure of a known surfactant that lacks these qualities as the starting point, using mesoscopic computer simulations. The newly designed…
Heavy plastic shear deformation at relatively low homologous temperatures is called high-pressure torsion (HPT) deformation, which is one method of severe plastic deformation (SPD). The aim of the paper is to give an overview of a new…
In this paper, we propose a novel Health-Focused Optimal Power Flow (HF-OPF) to take into account the equipment health in operational and physical constraints. The health condition index is estimated based on the possible fault…
In this work, density functional theory (DFT) based calculations were performed to compute the physical properties (structural stability, mechanical behavior, electronic, thermodynamic, and optical properties) of synthesized MAX phases…
The physical characteristics of the novel chalcogenide MAX phase Hf2SeC have been investigated using the DFT method. The obtained lattice constant and elastic constants (Cij) are compared with previous results to check the consistency of…
The environmental and economic benefits of recycling asphalt pavements have received much attention in recent years. Because of the increase in the cost of raw materials and energy carriers, the reuse of large portions of reclaimed asphalt…
Oil has become a prevalent global pollutant, stimulating the research to improve the techniques to separate oil from water. Materials with special wetting properties - primarily those that repel water while attracting oil - have been…
The influence of water and radicals on SOAs produced by {\beta}-pinene ozonolysis was investigated at 298 and 288 K using a laminar flow reactor. A volatility tandem differential mobility analyzer (VTDMA) was used to measure the evaporation…
Formaldehyde (H$_2$CO) is an important precursor to organics like methanol (CH$_3$OH). It is important to understand the conditions that produce H$_2$CO and prebiotic molecules during star and planet formation. H$_2$CO possesses both…
Terrestrial planets currently in the habitable zones around M dwarfs likely experienced a long-term runaway greenhouse condition because of a slow decline in host-stellar luminosity in its pre-main sequence phase. Accordingly, they might…
The work function is the key surface property that determines how much energy is required for an electron to escape the surface of a material. This property is crucial for thermionic energy conversion, band alignment in heterostructures,…
An investigation of the influence of the hydrofoil on load reduction performance during an amphibious aircraft landing on still and wavy water is conducted by solving the Unsteady Reynolds-Averaged Navier-Stokes equations coupled with the…