G8 Multilateral Research Funding INGENIOUS

Lead Research Organisation: Queen Mary University of London
Department Name: School of Engineering & Materials Scienc

Abstract

Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.

Publications

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Hu J (2019) Hybrid multiscale simulation reveals focusing of a diffusing peptide molecule by parallel shear flow in water in Journal of Molecular Liquids

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Hu J (2018) A multi-resolution particle/fluctuating hydrodynamics model for hybrid simulations of liquids based on the two-phase flow analogy in The Journal of Chemical Physics

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Karabasov S (2014) Multiscale modelling: approaches and challenges. in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences

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Korotkin I (2015) A hybrid molecular dynamics/fluctuating hydrodynamics method for modelling liquids at multiple scales in space and time. in The Journal of chemical physics

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Korotkin I (2016) Two-phase flow analogy as an effective boundary condition for modelling liquids at atomistic resolution in Journal of Computational Science

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Li F (2023) Interfacial Layer Breaker: A Violation of Stokes' Law in High-Speed Atomic Force Microscope Flows. in Langmuir : the ACS journal of surfaces and colloids

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Li F (2020) Rheology of Water Flows Confined between Multilayer Graphene Walls. in Langmuir : the ACS journal of surfaces and colloids

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Liu X (2020) A Thermostat-Consistent Fully Coupled Molecular Dynamics-Generalized Fluctuating Hydrodynamics Model in Advanced Theory and Simulations

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Markesteijn A (2014) Time asynchronous relative dimension in space method for multi-scale problems in fluid dynamics in Journal of Computational Physics

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Markesteijn A (2014) Concurrent multiscale modelling of atomistic and hydrodynamic processes in liquids. in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences

 
Description We have developed a new method for computational modelling of liquids at multiscale (nanometers - millimeters) and multiphysics (continuum - atomistic) resolution. Possible applications of the new method range from computational chemistry and multi-phase modelling to life sciences. In the second part of the INGENIOUS project, the method has been implemented in a popular software GROAMACS.
We have now extended the method to large molecular systems (upto a few million atoms) to make it applicable for the modelling of biomolecular systems of interest. The hybrid method has been applied to simulation of a small virus (porcine circovirus) in water at normal conditions with showing at least the factor of 8 speedup in comparison with the standard all-atom simulation.
Moreover, based on these results, a generalised multiscale model (Generalised Landau-Lifhsitz Fluctuating Hydrodynamics model) was developed that flexibly connects molecular dynamics with computational fluid dynamics which solution consistently changes across the scales. The lead to a order of magnitude acceleration of all-atom calculations in GROMACS as demonstrated in the recent publications (J.Chem.Phys. 2018). Furthermore, the method has been extended to modelling of water with a multi-resolution molecular dynamics and also for application to protein diffusion in shear flows.
Exploitation Route We are currently extending our method to be used for applications which involve nano-confined liquids. This will will be very useful in support for high-resolution nanofluidic experiments, e.g. in the design of new materials, where the properties of liquids such as viscosity and thermal conductivity crucially depend on the size of the gap. One example is the method application for Atomic Force Method (AFM) to simulate the liquid properties in a nano gap between the AFM needle and the material support. These applications were investigated in the 1 year Marie Curie Individual Fellowship project (2016-2018) at Queen Mary in collaboration with Aston University, University of Durham, and Autonomous University of Madrid and in the new PhD project funded by Chines Scholarship Council that is currently underway. Further extensions of the method will be explored in a new EPSRC project application devoted to biological tissue simulations.
Sectors Chemicals,Digital/Communication/Information Technologies (including Software),Healthcare,Pharmaceuticals and Medical Biotechnology
URL http://www.sems.qmul.ac.uk/research/projects/?rid=648
 
Description Our finding have been used in further implementation of the multicale method we developed in popular open-source software packages such as GROMACS. Several new collaborations which involve our findings are underway. One of them will involve University of Durham and Univeridad Autonoma de Madrid in the framework of a Marie Curie Individual Fellowship project with Dr Korotkin 2016-2018. In addition, some of the computational tools developed during this project have been used in a collaborative DST-UKIERI project with India devoted to new microfluidic tools for medical diagnostics in 2016. The methods developed in the project have been further used in the two PhD projects sponsored by Chinese Scholarship Council which lead to a further stream of publications. Additionally, the research outcomes will be used in the framework of EU Marie Curie ATM2BT project between several UK, EU and Japanese universities that started in 2019. The multiscale method we developed has contributed to a new large EPSRC consortium application led by the Bioengineering Division at Queen Mary.
First Year Of Impact 2015
Sector Chemicals,Digital/Communication/Information Technologies (including Software),Healthcare,Pharmaceuticals and Medical Biotechnology
Impact Types Cultural
 
Description Marie Curie Individual Fellowship Scheme
Amount € 200,000 (EUR)
Organisation European Commission 
Department Eurostat
Sector Public
Country European Union (EU)
Start 09/2016 
End 09/2018