TY - JOUR
T1 - Thermostat choice significantly influences water flow rates in molecular dynamics studies of carbon nanotubes
AU - Thomas, Michael
AU - Corry, Ben
N1 - Publisher Copyright:
© 2014, Springer-Verlag Berlin Heidelberg.
PY - 2014/1
Y1 - 2014/1
N2 - Extremely rapid water flow through carbon nanotubes has been observed in both experiment and simulation which has led to the suggestion that this material be used in a number of filtration applications. However, there is significant disparity in the magnitude of water permeability and the degree of flow enhancement compared with conventional porous materials in the literature. Here, we show that one of the causes of the disparity in simulation data is the variety of methods used to control temperature in molecular simulations. Not only can the choice of thermostat alter the flow rate and permeability by as much as five times, but it can determine whether the transport is observed to be frictionless or not. In addition to helping explain the disparate simulation results on transport in nanomaterials, this work provides some guidelines to help designing and interpreting molecular simulations of mass transport.
AB - Extremely rapid water flow through carbon nanotubes has been observed in both experiment and simulation which has led to the suggestion that this material be used in a number of filtration applications. However, there is significant disparity in the magnitude of water permeability and the degree of flow enhancement compared with conventional porous materials in the literature. Here, we show that one of the causes of the disparity in simulation data is the variety of methods used to control temperature in molecular simulations. Not only can the choice of thermostat alter the flow rate and permeability by as much as five times, but it can determine whether the transport is observed to be frictionless or not. In addition to helping explain the disparate simulation results on transport in nanomaterials, this work provides some guidelines to help designing and interpreting molecular simulations of mass transport.
UR - http://www.scopus.com/inward/record.url?scp=84920706584&partnerID=8YFLogxK
U2 - 10.1007/s10404-014-1406-y
DO - 10.1007/s10404-014-1406-y
M3 - Article
SN - 1613-4982
VL - 18
SP - 41
EP - 47
JO - Microfluidics and Nanofluidics
JF - Microfluidics and Nanofluidics
IS - 1
ER -