Molecular simulation of water in carbon nanotubes
A Alexiadis, S Kassinos - Chemical reviews, 2008 - ACS Publications
According to Monthioux and Kuznetsov, 1 the first mention of carbon filaments was reported
in 18892 in a patent proposing the use of such filaments in light bulbs (interestingly enough …
in 18892 in a patent proposing the use of such filaments in light bulbs (interestingly enough …
The carbon-water interface: modeling challenges and opportunities for the water-energy nexus
Providing clean water and sufficient affordable energy to all without compromising the
environment is a key priority in the scientific community. Many recent studies have focused …
environment is a key priority in the scientific community. Many recent studies have focused …
Simulations of binary mixture adsorption of carbon dioxide and methane in carbon nanotubes: temperature, pressure, and pore size effects
Grand canonical Monte Carlo (GCMC) simulations were performed to investigate the
adsorption behavior of an equimolar CO2/CH4 mixture in carbon nanotubes (CNTs). Five …
adsorption behavior of an equimolar CO2/CH4 mixture in carbon nanotubes (CNTs). Five …
Adsorption and encapsulation of the drug doxorubicin on covalent functionalized carbon nanotubes: A scrutinized study by using molecular dynamics simulation and …
Adsorption of the drug doxorubicin (DOX) onto covalent functionalized carbon nanotubes
(CNTs) as drug carriers was studied by employing molecular dynamics (MD) simulation …
(CNTs) as drug carriers was studied by employing molecular dynamics (MD) simulation …
Investigation of the pristine and functionalized carbon nanotubes as a delivery system for the anticancer drug dacarbazine: drug encapsulation
Abstract Carbon Nanotubes (CNTs) have been used as the systems in drug delivery due to
their exceptional physical and chemical properties. In this study, the adsorption of an …
their exceptional physical and chemical properties. In this study, the adsorption of an …
The density of water in carbon nanotubes
A Alexiadis, S Kassinos - Chemical Engineering Science, 2008 - Elsevier
In this paper, the density of water confined in carbon nanotubes of different sizes and
chirality is calculated. Molecular dynamics is used to simulate the spontaneous filling of the …
chirality is calculated. Molecular dynamics is used to simulate the spontaneous filling of the …
Designing biomimetic pores based on carbon nanotubes
R García-Fandiño… - Proceedings of the …, 2012 - National Acad Sciences
Biomimetic nanopores based on membrane-spanning single-walled carbon nanotubes
have been designed to include selectivity filters based on combinations of anionic and …
have been designed to include selectivity filters based on combinations of anionic and …
Molecular Simulation of CO2 Adsorption in the Presence of Water in Single-Walled Carbon Nanotubes
The adsorption of carbon dioxide in the presence of water in single-walled carbon
nanotubes is studied using Monte Carlo simulation, at 300, 325, and 350 K. We also …
nanotubes is studied using Monte Carlo simulation, at 300, 325, and 350 K. We also …
Transferability evaluation of the deep potential model for simulating water-graphene confined system
Machine learning potentials (MLPs) are poised to combine the accuracy of ab initio
predictions with the computational efficiency of classical molecular dynamics (MD) …
predictions with the computational efficiency of classical molecular dynamics (MD) …
Molecular simulation study of temperature effect on ionic hydration in carbon nanotubes
Molecular dynamics simulations have been performed to investigate the hydration of Li+,
Na+, K+, F−, and Cl− inside the carbon nanotubes at temperatures ranging from 298 to 683 …
Na+, K+, F−, and Cl− inside the carbon nanotubes at temperatures ranging from 298 to 683 …