Journal ArticleDOI
The role of activation energy and reduced viscosity on the enhancement of water flow through carbon nanotubes
Jeetu S. Babu,Sarith P. Sathian +1 more
TLDR
It is concluded that the reason behind the observed enhancement in the rate of fluid flow through carbon nanotubes could be the nonlinear variation of viscosity.Abstract:
Molecular dynamics simulations are carried out to study the pressure driven fluid flow of water through single walled carbon nanotubes. A method for the calculation of viscosity of the confined fluid based on the Eyring theory of reaction rates is proposed. The method involves the calculation of the activation energy directly from the molecular dynamics trajectory information. Computations are performed using this method to study the effect of surface curvature on the confined fluid viscosity. The results indicate that the viscosity varies nonlinearly with the carbon nanotube diameter. It is concluded that the reason behind the observed enhancement in the rate of fluid flow through carbon nanotubes could be the nonlinear variation of viscosity.read more
Citations
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Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Journal ArticleDOI
Wettability effect on nanoconfined water flow
TL;DR: A simple model is proposed based on the concept of effective slip, which is a linear sum of true slip, depending on a contact angle, and apparent slip, caused by a spatial variation of the confined water viscosity as a function of wettability as well as the nanopore dimension, which shows that the flow capacity of confined water is 10−1∼107 times that calculated by the no-slip Hagen–Poiseuille equation.
Journal ArticleDOI
How fast does water flow in carbon nanotubes
TL;DR: By using the EMD method friction coefficient to determine the slip length, the paper overcome the limitations of NEMD simulations and comments on several issues concerning water flow rates in carbon nanotubes.
Journal ArticleDOI
Critical Knowledge Gaps in Mass Transport through Single-Digit Nanopores: A Review and Perspective
Samuel Faucher,Narayana R. Aluru,Martin Z. Bazant,Daniel Blankschtein,Alexandra H. Brozena,John Cumings,J. Pedro de Souza,Menachem Elimelech,Razi Epsztein,John T. Fourkas,Ananth Govind Rajan,Heather J. Kulik,Amir Levy,Arun Majumdar,Charles R. Martin,Michael McEldrew,Rahul Prasanna Misra,Aleksandr Noy,Tuan Anh Pham,Mark A. Reed,Eric Schwegler,Zuzanna S. Siwy,YuHuang Wang,Michael S. Strano +23 more
TL;DR: Not all nanopores are created equal as discussed by the authors, however, single-pore nanopores have characteristic diameters or conduit widths between ∼1 and 100 nm, and they are known as Single Pores.
Journal ArticleDOI
Slip length of water on graphene: Limitations of non-equilibrium molecular dynamics simulations
TL;DR: This work aims at precisely quantifying the characteristic large slip length and flow rate of water flowing in a planar graphene nanochannel using the intrinsic interfacial friction coefficient between water and graphene found from equilibrium molecular dynamics simulations.
References
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Journal ArticleDOI
VMD: Visual molecular dynamics
TL;DR: VMD is a molecular graphics program designed for the display and analysis of molecular assemblies, in particular biopolymers such as proteins and nucleic acids, which can simultaneously display any number of structures using a wide variety of rendering styles and coloring methods.
Journal ArticleDOI
Comparison of simple potential functions for simulating liquid water
TL;DR: In this article, the authors compared the Bernal Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P potential functions for liquid water in the NPT ensemble at 25°C and 1 atm.
Journal ArticleDOI
Fast parallel algorithms for short-range molecular dynamics
TL;DR: In this article, three parallel algorithms for classical molecular dynamics are presented, which can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors.
Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.