# The First Open-Source Software for Non-Continuum Flows in Engineering

Lead Research Organisation:
University of Edinburgh

Department Name: Sch of Engineering

### Abstract

This project is both multi-scale and multi-disciplinary, and spans research areas across physics, mechanical engineering, computer science and chemical engineering. Our aim is to produce, for the first time, a general, robust and efficient open-source code for the simulation of non-continuum flows for engineering applications. Such flows are vital to the performance of a number of potentially transformative future technologies (e.g., highly-efficient sea-water desalination using membranes of carbon nanotubes, and nano-structured hydrophobic surfaces for marine drag reduction) but they cannot be simulated using conventional continuum-fluid simulations. Our work exploits the core methodological advances emerging from the EPSRC Programme Grant "Non-equilibrium Fluid Dynamics for Micro/Nano Engineering Systems" (EP/I011927/1), which have demonstrated exciting potential in the multi-scale modelling of non-continuum flows using hybrid continuum-particle methods. The software developed in this project builds on the already widely-adopted open-source code OpenFOAM for computational fluid dynamics. In capitalising on a) the success of the UK's OpenFOAM software and b) the EPSRC's Programme Grant investment in a strategic research area, this project aims to bring sustainability to both.

## People |
## ORCID iD |

Jason M Reese (Principal Investigator) |

### Publications

Alexiadis A
(2015)

*A Particle-Continuum Hybrid Framework for Transport Phenomena and Chemical Reactions in Multicomponent Systems at the Micro and Nanoscale*in Journal of Heat Transfer
Babac G
(2014)

*Knudsen heat capacity*in Physics of Fluids
Borg M
(2017)

*Multiscale simulation of enhanced water flow in nanotubes*in MRS Bulletin
Borg M
(2015)

*A hybrid molecular-continuum method for unsteady compressible multiscale flows*in Journal of Fluid Mechanics
Docherty S
(2016)

*Coupling heterogeneous continuum-particle fields to simulate non-isothermal microscale gas flows*in International Journal of Heat and Mass Transfer
Docherty S
(2014)

*Multiscale simulation of heat transfer in a rarefied gas*in International Journal of Heat and Fluid Flow
Ho M
(2016)

*Comparative study of the Boltzmann and McCormack equations for Couette and Fourier flows of binary gaseous mixtures*in International Journal of Heat and Mass Transfer
Holland D
(2015)

*Enhancing nano-scale computational fluid dynamics with molecular pre-simulations: Unsteady problems and design optimisation*in Computers & Fluids
Holland D
(2014)

*Molecular dynamics pre-simulations for nanoscale computational fluid dynamics*in Microfluidics and Nanofluidics
Li J
(2015)

*Lattice Boltzmann Simulations of Thermocapillary Motion of Droplets in Microfluidic Channels*in Communications in Computational Physics
Lockerby D
(2015)

*Asynchronous coupling of hybrid models for efficient simulation of multiscale systems*in Journal of Computational Physics
Longshaw S
(2018)

*mdFoam+: Advanced molecular dynamics in OpenFOAM*in Computer Physics Communications
Meng J
(2015)

*Numerical Simulation of Rarefied Gas Flows with Specified Heat Flux Boundary Conditions*in Communications in Computational Physics
Palharini R
(2015)

*Benchmark numerical simulations of rarefied non-reacting gas flows using an open-source DSMC code*in Computers & Fluids
Ramisetti S
(2017)

*Liquid slip over gas nanofilms*in Physical Review Fluids
Ritos K
(2016)

*Electric fields can control the transport of water in carbon nanotubes.*in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Ritos K
(2015)

*Hybrid molecular-continuum simulations of water flow through carbon nanotube membranes of realistic thickness*in Microfluidics and Nanofluidics
Scanlon T
(2015)

*Open-Source Direct Simulation Monte Carlo Chemistry Modeling for Hypersonic Flows*in AIAA Journal
Stephenson D
(2014)

*Multiscale simulation of nanofluidic networks of arbitrary complexity*in Microfluidics and Nanofluidics
Wang W
(2018)

*Numerical Simulation of Ion Transport in a Nano-Electrospray Ion Source at Atmospheric Pressure.*in Journal of the American Society for Mass Spectrometry
White C
(2018)

*dsmcFoam+: An OpenFOAM based direct simulation Monte Carlo solver*in Computer Physics Communications
Wu L
(2015)

*A fast spectral method for the Boltzmann equation for monatomic gas mixtures*in Journal of Computational Physics
Wu L
(2017)

*A fast iterative scheme for the linearized Boltzmann equation*in Journal of Computational Physics
Wu L
(2015)

*Fast spectral solution of the generalized Enskog equation for dense gases*in Journal of Computational Physics
Wu L
(2015)

*Influence of intermolecular potentials on rarefied gas flows: Fast spectral solutions of the Boltzmann equation*in Physics of Fluids
Wu L
(2014)

*A kinetic model of the Boltzmann equation for non-vibrating polyatomic gases*in Journal of Fluid Mechanics
Zhang J
(2017)

*Multiscale simulation of dynamic wetting*in International Journal of Heat and Mass Transfer
Zhang J
(2016)

*Electrowetting Controls the Deposit Patterns of Evaporated Salt Water Nanodroplets.*in Langmuir : the ACS journal of surfaces and colloids
Zhang J
(2015)

*Wetting and evaporation of salt-water nanodroplets: A molecular dynamics investigation.*in Physical review. E, Statistical, nonlinear, and soft matter physics
Zimon M
(2016)

*An evaluation of noise reduction algorithms for particle-based fluid simulations in multi-scale applications*in Journal of Computational Physics
Zimon M
(2016)

*A novel coupling of noise reduction algorithms for particle flow simulations*in Journal of Computational PhysicsTitle | Multiscale Simulation of Enhanced Flow in Nanotubes of Different Materials |

Description | |

Type Of Material | Database/Collection of data |

Year Produced | 2016 |

Provided To Others? | Yes |

Title | Supporting data for "Electric fields can control the transport of water in carbon nanotubes" |

Description | Raw data files produced from Molecular Dynamics simulations. These data have been used to produce all figures and outcomes in the publication. README file list all the files in the compressed file and also explains the meaning of the path name. |

Type Of Material | Database/Collection of data |

Year Produced | 2015 |

Provided To Others? | Yes |