RETRACTED: Molecular dynamics simulation of Water-Copper nanofluid flow in a three-dimensional nanochannel with different types of surface roughness geometry …
SR Yan, D Toghraie, M Hekmatifar, M Miansari… - 2020 - Elsevier
In this paper, numerical simulation of Water-Copper nanofluid flow in a three-dimensional
nanochannel with different types of surface roughness geometry using Molecular dynamics …
nanochannel with different types of surface roughness geometry using Molecular dynamics …
Ultrafast propulsion of water nanodroplets on patterned graphene
The directed transport of liquids at the nanoscale is of great importance for nanotechnology
applications ranging from water filtration to the cooling of electronics and precision …
applications ranging from water filtration to the cooling of electronics and precision …
Uncertainty analysis of the molecular dynamics method for simulations of sulfonated poly ether ether ketone proton exchange membrane in fuel cells
Molecular dynamics (MD) simulations have become a standard tool for logical interpretation
of proton exchange membrane (PEM) performance. However, it has several parameters that …
of proton exchange membrane (PEM) performance. However, it has several parameters that …
Concentration and temperature dependent interactions and state diagram of dispersions of copolymer microgels
We investigate by means of small angle neutron scattering experiments and numerical
simulations the interactions and inter-particle arrangements of concentrated dispersions of …
simulations the interactions and inter-particle arrangements of concentrated dispersions of …
Tuning the rheological behavior of colloidal gels through competing interactions
We study colloidal gels formed by competing electrostatic repulsion and short-range
attraction by means of extensive numerical simulations under external shear. We show that …
attraction by means of extensive numerical simulations under external shear. We show that …
Influence of thermostat on droplet spreading in molecular dynamics simulations
Z Du, Y Shan, H Wang - Journal of Molecular Liquids, 2024 - Elsevier
Molecular dynamic (MD) simulation has been extensively utilized to study droplet spreading,
where the choice of thermostatting method can have a significant impact on the reliability of …
where the choice of thermostatting method can have a significant impact on the reliability of …
Further cautionary tales on thermostatting in molecular dynamics: Energy equipartitioning and non-equilibrium processes in gas-phase simulations
Molecular dynamics (MD) simulations of gas-phase chemical reactions are typically carried
out on a small number of molecules near thermal equilibrium by means of various …
out on a small number of molecules near thermal equilibrium by means of various …
Sampling mobility profiles of confined fluids with equilibrium molecular dynamics simulations
E Mangaud, B Rotenberg - The Journal of Chemical Physics, 2020 - pubs.aip.org
We show how to evaluate mobility profiles, characterizing the transport of confined fluids
under a perturbation, from equilibrium molecular dynamics simulations. The correlation …
under a perturbation, from equilibrium molecular dynamics simulations. The correlation …
Theoretical insights into C–H bond activation of methane by transition metal clusters: the role of anharmonic effects
In heterogeneous catalysis, the determination of active phases has been a long-standing
challenge, as materials' properties change under operational conditions (ie temperature (T) …
challenge, as materials' properties change under operational conditions (ie temperature (T) …
Effects of stretching on molecular transfer from cell membrane by forming pores
Cell function was incessantly regulated by several microenvironments that were dependent
on chemical and physical interactions. Physical forces, such as compressive stress, shear …
on chemical and physical interactions. Physical forces, such as compressive stress, shear …