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

Lead Research Organisation: University of Warwick
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.

Planned Impact

Over the next 30 years, the engineering of non-continuum flow systems will play a critical role in responding to global challenges in health, climate and energy. For example, in designing desalination plants with nano-filtration systems to make seawater drinkable for water-stressed populations, and embedding micro and nano devices on aero/hydrodynamic surfaces to improve the efficiency (and thus reduce CO2 emissions) of passenger jet aircraft, container ships and supertankers. This project will provide the software to enable engineers to simulate and design these future transformative technologies.

This new OpenCPFS software will be a tool to design a diverse range of transformative technologies that have potential for major societal and economic impact. For example, in the design of:
- nanofiltration membranes for water purification;
- micro-scale flow control systems for drag reduction;
- portable gas chromatography systems for the detection of air-borne pollutants;
- micro-reactors for generating small quantities of dangerous or expensive chemicals;
- microfluidic lab-on-a-chip devices for health monitoring and diagnosis;
- micro-processor cooling systems;
- thin-film cooling of turbomachinery;
- single DNA analysis;
- photolysis of water (using, e.g. titanium nanotubes);
- clinical pathology;
- nano fuel-cell technology;
- and process engineering (in particular, conveying of granular flows).

We plan a series of user engagement workshops to accelerate the adoption of OpenCPFS and its application to these, and other, technology areas. Our industrial partners (AkzoNobel, Jaguar Land Rover, TotalSim and ESI-OpenCFD) are immediate beneficiaries of this project, and they will assist in identifying new technology application areas for the software. The Software Sustainability Institute will promote and disseminate the project outcomes through their own networks. Therefore both academic and industrial users of the open-source software will benefit from being enrolled in a new community of multidisciplinary engineers engaged in the simulation of revolutionary flow technologies.

Publications

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Alexiadis A (2013) A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows in Computer Methods in Applied Mechanics and Engineering

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Docherty S (2013) Boundary conditions for molecular dynamics simulations of water transport through nanotubes in Proceedings of the Institution of Mechanical Engineers, Part C: Journal of Mechanical Engineering Science

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Docherty S (2016) Coupling heterogeneous continuum-particle fields to simulate non-isothermal microscale gas flows in International Journal of Heat and Mass Transfer

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Docherty S (2014) Multiscale simulation of heat transfer in a rarefied gas in International Journal of Heat and Fluid Flow

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Gaylard A (2017) Surface contamination of cars: A review in Proceedings of the Institution of Mechanical Engineers, Part D: Journal of Automobile Engineering

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Holland D (2014) Molecular dynamics pre-simulations for nanoscale computational fluid dynamics in Microfluidics and Nanofluidics

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Longshaw S (2018) mdFoam+: Advanced molecular dynamics in OpenFOAM in Computer Physics Communications

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Patronis A (2014) Multiscale simulation of non-isothermal microchannel gas flows in Journal of Computational Physics

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Patronis A (2013) Hybrid continuum-molecular modelling of multiscale internal gas flows in Journal of Computational Physics

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Ramisetti S (2017) Liquid slip over gas nanofilms in Physical Review Fluids

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Stephenson D (2016) A generalized optimization principle for asymmetric branching in fluidic networks. in Proceedings. Mathematical, physical, and engineering sciences

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Stephenson D (2014) Multiscale simulation of nanofluidic networks of arbitrary complexity in Microfluidics and Nanofluidics

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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

 
Description We have released non-continuum fluid dynamics software open-source, via GitHub (https://github.com/MicroNanoFlows/). This code is able to go beyond classical fluid simulations and can be used to predict counter-intuitive flow behaviour at the micro and nanoscale. Such a simulation capability can be used by future designers of micro and nano-scale fluid systems.

The project has generated a large number of publications on multiscale methodology for non-continuum fluid dynamics, and has laid the foundation for a successful EPSRC Programme Grant bid.

For more details, see: micronanoflows.ac.uk
Exploitation Route The project will generate novel multi scale methodology for fluid dynamics encapsulated in open-source software. Making accessible simulations of fluid-engineering systems at the micro and nano-scale.
Sectors Aerospace, Defence and Marine,Energy,Environment,Healthcare,Transport

URL http://www.micronanoflows.ac.uk
 
Description CBET-EPSRC Dynamic Wetting & Interfacial Transitions in Three Dimensions: Theory vs Experiment
Amount £539,280 (GBP)
Funding ID EP/S029966/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 10/2019 
End 09/2022
 
Description EPSRC Programme Grant (Nano-Engineered Flow Technologies: Simulation for Design across Scale and Phase)
Amount £3,380,740 (GBP)
Funding ID EP/N016602/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 01/2016 
End 12/2020
 
Description EPSRC project "From Kinetic Theory to Hydrodynamics: re-imagining two fluid models of particle-laden flows", £412,290 (Total value £788,180) (1/1/18, for 4 years)
Amount £788,180 (GBP)
Funding ID EP/R008027/1 (EP/R007438/1) 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 01/2018 
End 12/2021
 
Description Multiscale Simulation of Rarefied Gas Flow for Engineering Design
Amount £449,193 (GBP)
Funding ID EP/V012002/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 01/2021 
End 12/2023
 
Description Multiscale Simulation of Rarefied Gas Flow for Engineering Design
Amount £434,008 (GBP)
Funding ID EP/V01207X/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 01/2021 
End 12/2023
 
Description Royal Academy of Engineering, Chair in Emerging Technologies (CiET1718\54, £1.3M, 03/18-02/28) to JMR
Amount £1,300,000 (GBP)
Funding ID CiET1718\54 
Organisation Royal Academy of Engineering 
Sector Charity/Non Profit
Country United Kingdom
Start 03/2018 
End 02/2028
 
Title OpenFOAM 2.4.0 plus the MicroNanoFlow Group Codes 
Description OpenFOAM is a free, open source computational fluid dynamics (CFD) software package released by the OpenFOAM Foundation. It has a large user base across most areas of engineering and science, from both commercial and academic organisations. In this GitHub repository we include codes developed (as an extension to OpenFOAM) for simulating non-continuum fluid dynamics (e.g. mdFoam and dsmcFoam). The Micro & Nano Flows (MNF) Group are the original authors of the mdFoam and dsmcFoam applications. This repository provides up to date versions of these applications (name mdFOAM and dsmcFOAM), with the groups most recent developments included along with documentation and new tutorial cases. 
Type Of Technology Software 
Year Produced 2016 
Open Source License? Yes  
Impact Impact is difficult to ascertain at this stage, as it is in early release. 
URL https://github.com/MicroNanoFlows