Blar i Fakultet for ingeniørvitenskap (IV) på tidsskrift "Physical Chemistry, Chemical Physics - PCCP"
Viser treff 1-16 av 16
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Atomistic dewetting mechanics of Wenzel and monostable Cassie–Baxter states
(Journal article, 2018)Water adhesion underlies wettabilities, and thus hydrophobicities, and defines surface properties like self-cleaning, icephobicity and many others. The nanomechanics of water adhesion, especially in the dynamic dewetting ... -
Atomistic insights into the nanofluid transport through an ultra-confined capillary
(Journal article; Peer reviewed, 2018)The nanofluids or nanoparticles (NPs) transport in confined channel is of great importance for many biological and industrial processes. In this study, molecular dynamics simulation has been employed to investigate spontaneous ... -
Extraordinary Deformation Capacity of Smallest Carbohelicene Springs
(Journal article; Peer reviewed, 2015)The extraordinary deformation and loading capacity of nine different [∞]carbohelicene springs under uniaxial tension up to their fracture were computed using the density functional theory. The simulations comprised either ... -
Geometrical flexibility of platinum nanoclusters: impacts on catalytic decomposition of ethylene glycol
(Journal article; Peer reviewed, 2017)Catalytic decomposition of ethylene glycol on the Pt13 cluster was studied as a model system for hydrogen production from a lignocellulosic material. Ethylene glycol was chosen as a starting material because of two reasons, ... -
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 ... -
Molecular dynamics study of di-CF4 based reverse micelles in supercritical CO2
(Journal article; Peer reviewed, 2016)The reverse micelles (RMs) in supercritical CO2 (scCO2) are promising alternatives for organic solvents, especially for both polar and non-polar components are involved. Fluorinated surfactants, particularly the double-chain ... -
Origin of anomalously stabilizing ice layers on methane gas hydrates near rock surface
(Peer reviewed; Journal article, 2023)Gas hydrates (GHs) in water close to freezing temperatures can be stabilised via the formation of ice layers. In a recent work [Boström et al., Astron. Astrophys., A54, 650, 2021], it was found that a surface region with ... -
Rare event simulations reveal subtle key steps in aqueous silicate condensation
(Journal article; Peer reviewed, 2017)A replica exchange transition interface sampling (RETIS) study combined with Born-Oppenheimer molecular dynamics (BOMD) is used to investigate the dynamics, thermodynamics and mechanism of the early stages of the silicate ... -
Seeking minimum entropy production for a tree-like flow-field in a fuel cell
(Peer reviewed; Journal article, 2020)Common for tree-shaped, space-filling flow-field plates in polymer electrolyte fuel cells is their ability to distribute reactants uniformly across the membrane area, thereby avoiding excess concentration polarization or ... -
Size and shape effects on the thermodynamic properties of nanoscale volumes of water
(Journal article; Peer reviewed, 2017)Small systems are known to deviate from the classical thermodynamic description, among other things due to their large surface area to volume ratio compared to corresponding big systems. As a consequence, extensive ... -
Stability, deformation and rupture of Janus oligomer enabled self-emulsifying water-in-oil microemulsion droplet
(Peer reviewed; Journal article, 2020)Microemulsion exists widely in nature, daily life and industrial manufacturing, including petroleum production, food processing, drug delivery, new materials fabrication, sewage treatment, etc. The mechanical properties ... -
Stabilization of 2D graphene, functionalized graphene, and Ti2CO2 (MXene) in super-critical CO2: A molecular dynamics study
(Journal article; Peer reviewed, 2019) -
Structural Instability and Mechanical Properties of MoS2 Toroidal Nanostructures
(Journal article; Peer reviewed, 2015)Molybdenum disulfide (MoS2) nanostructures have received considerable research attention due to their outstanding physical and chemical properties. Recently, a form of MoS2 ring structure exhibiting unique transport ... -
Temperature-dependent mechanical properties of Tin+1CnO2 (n= 1, 2) MXene monolayers: a first-principles study
(Peer reviewed; Journal article, 2020)Two-dimensional (2D) transition metal carbides, carbonitrides, and nitrides (named as MXenes) have become of the fastest growing family of 2D materials in terms of compositions and their applications in different areas. ... -
Thermal conductivity of fivefold twinned silicon-germanium heteronanowires
(Peer reviewed; Journal article, 2023)The thermal transport properties of five-fold twinned (5FT) germanium–silicon (Ge–Si) heteronanowires (h-NWs) with varying cross-sectional areas, germanium (Ge) domain ratios and heterostructural patterns are investigated ... -
van der Waals induced ice growth on partially melted ice nuclei in mist and fog
(Journal article; Peer reviewed, 2023)Ice nucleation and formation play pivotal roles across various domains, from environmental science to food engineering. However, the exact ice formation mechanisms remain incompletely understood. This study introduces a ...