Membranes of vertically aligned superlong carbon nanotubes
In the present work, we have developed a simple but effective method to prepare superlong
vertically aligned carbon nanotubes (SLVA-CNT) and epoxy composite membranes, and we …
vertically aligned carbon nanotubes (SLVA-CNT) and epoxy composite membranes, and we …
Stabilization of hydroxide ions at the interface of a hydrophobic monolayer on water via reduced proton transfer
We report a joint study using surface-specific sum-frequency vibrational spectroscopy and
ab initio molecular dynamics simulations, respectively, on a pristine hydrophobic (sub) …
ab initio molecular dynamics simulations, respectively, on a pristine hydrophobic (sub) …
Molecular dynamics simulations of the adsorption of bone morphogenetic protein-2 on surfaces with medical relevance
T Utesch, G Daminelli, MA Mroginski - Langmuir, 2011 - ACS Publications
Bone morphogenetic protein-2 (BMP-2) plays a crucial role in osteoblast differentiation and
proliferation. Its effective therapeutic use for ectopic bone and cartilage regeneration …
proliferation. Its effective therapeutic use for ectopic bone and cartilage regeneration …
Molecular Simulation of CO2 Solubility and Its Effect on Octane Swelling
Carbon dioxide (CO2) flooding is one of the very important industrial processes for
enhanced hydrocarbon recovery. Therefore, a better understanding of the CO2 solubility …
enhanced hydrocarbon recovery. Therefore, a better understanding of the CO2 solubility …
Molecular Dynamics Simulation of Transport and Structural Properties of CO2–Alkanes
Carbone dioxide emissions have imposed serious threats on the environment and health.
As such, industrially viable CO2 storage and utilization technologies are of high demand …
As such, industrially viable CO2 storage and utilization technologies are of high demand …
MILCH SHAKE: An efficient method for constraint dynamics applied to alkanes
AG Bailey, CP Lowe - Journal of Computational Chemistry, 2009 - Wiley Online Library
We describe a method to impose constraints in a molecular dynamics simulation. A
technique developed to solve the special case of a linear topology (MILC SHAKE) is …
technique developed to solve the special case of a linear topology (MILC SHAKE) is …
Methane adsorption in nanoporous carbon: the numerical estimation of optimal storage conditions
L Ortiz, B Kuchta, L Firlej, MW Roth… - Materials Research …, 2016 - iopscience.iop.org
The efficient storage and transportation of natural gas is one of the most important enabling
technologies for use in energy applications. Adsorption in porous systems, which will allow …
technologies for use in energy applications. Adsorption in porous systems, which will allow …
A computational study of surface diffusion of C60 on pentacene
R Cantrell, P Clancy - Surface Science, 2008 - Elsevier
The morphology of the C60/pentacene heterojunction is of interest for organic photovoltaic
applications, yet is not well characterized. With that in mind, all-atom molecular dynamics …
applications, yet is not well characterized. With that in mind, all-atom molecular dynamics …
Chain-Length Effects on the Self-Assembly of Short 1-Bromoalkane and n-Alkane Monolayers on Graphite
GM Florio, TL Werblowsky, B Ilan… - The Journal of …, 2008 - ACS Publications
The structural properties of self-assembled monolayers of short 1-bromoalkanes and n-
alkanes on graphite were investigated by a combination of ultrahigh vacuum scanning …
alkanes on graphite were investigated by a combination of ultrahigh vacuum scanning …
Chiral organic molecular structures supported by planar surfaces
AV Savin, YS Kivshar - The Journal of Chemical Physics, 2023 - pubs.aip.org
We employ the molecular dynamics simulations to study the dynamics of acetanilide (ACN)
molecules placed on a flat surface of planar multilayer hexagonal boron nitride. We …
molecules placed on a flat surface of planar multilayer hexagonal boron nitride. We …