Computational uncertainty in hybrid atomistic-continuum frameworks

This paper was presented at the 3rd Micro and Nano Flows Conference (MNF2011), which was held at the Makedonia Palace Hotel, Thessaloniki in Greece. The conference was organised by Brunel University and supported by the Italian Union of Thermofluiddynamics, Aristotle University of Thessaloniki, University of Thessaly, IPEM, the Process Intensification Network, the Institution of Mechanical Engineers, the Heat Transfer Society, HEXAG - the Heat Exchange Action Group, and the Energy Institute.Over the past decade micro and nanofluidics emerged as vital tools in the ongoing drive towards the development of nano-scale analysis and manufacturing systems. Accurate numerical modelling of the phenomena involved at these scales is ssential in order to speed up the industrial design process for nanotechnology. However a parameter often ignored in hybrid simulations is the uncertainty level introduced in the numerical modelling of phenomena taking place at micro and nanoscales. The main interest of the present study is the propagation of the inherent atomistic fluctuations to the continuum solver in the case of multiscale modelling and hybrid solvers

Hybrid molecular-continuum methods for micro- and nanoscale liquid flows

This paper was presented at the 2nd Micro and Nano Flows Conference (MNF2009), which was held at Brunel University, West London, UK. The conference was organised by Brunel University and supported by the Institution of Mechanical Engineers, IPEM, the Italian Union of Thermofluid dynamics, the Process Intensification Network, HEXAG - the Heat Exchange Action Group and the Institute of Mathematics and its Applications.Many flows at microscale and below are characterised by an inherent multiscale nature and accurate numerical modelling of the phenomena involved is the cornerstone for enhancing the applicability of micro and nanofluidics in the industrial environment. This paper presents a hybrid molecular-continuum strategy named as point wise coupling for studying complex micro- and nanoscale flows. In this strategy one performs continuum simulations and uses a molecular solver for computing flow properties. The hybrid methodology utilises a numerical procedure to minimise the cost of the computationally expensive molecular solver. Simulations have been carried out for a slip Poiseuille flow test case. The hybrid results are in good agreement with analytical solutions and pervious molecular simulations.This study is funded by the EPSRC, MoD and AWE through the grant EP/D051940-JGS 607, as well as from the European Commission under the 6th Framework Program (Project: DINAMICS, NMP4-CT-2007-026804)

Thermal Conductivity of Nano-fluids in Nano-channels

This paper was presented at the 4th Micro and Nano Flows Conference (MNF2014), which was held at University College, London, UK. The conference was organised by Brunel University and supported by the Italian Union of Thermofluiddynamics, IPEM, the Process Intensification Network, the Institution of Mechanical Engineers, the Heat Transfer Society, HEXAG - the Heat Exchange Action Group, and the Energy Institute, ASME Press, LCN London Centre for Nanotechnology, UCL University College London, UCL Engineering, the International NanoScience Community, www.nanopaprika.eu.The behaviour of an Argon-copper nano-fluid spatially restricted in a nano-channel is studied by using Molecular Dynamics simulations. Specifically, the channel size and particle loading effects on nanofluids thermal conductivity are investigated. A direct comparison is made between the calculated results and the prediction of classical macroscopic models with the latter under-estimating the computed values by up to 20%. The thermal conductivity enhancement is correlated with the structure of Argon atoms close to the walls of the channel and around the particle, whose solid like nature enables them to propagate heat more efficiently

Gas separation through carbon nanotubes

This paper was presented at the 3rd Micro and Nano Flows Conference (MNF2011), which was held at the Makedonia Palace Hotel, Thessaloniki in Greece. The conference was organised by Brunel University and supported by the Italian Union of Thermofluiddynamics, Aristotle University of Thessaloniki, University of Thessaly, IPEM, the Process Intensification Network, the Institution of Mechanical Engineers, the Heat Transfer Society, HEXAG - the Heat Exchange Action Group, and the Energy Institute.Layering phenomena of carbon dioxide and methane transported through carbon nanotubes are being examined through molecular dynamics. The layering formation is investigated for carbon nanotubes ranging from (6,6) to (20,20) subjected to pressures spanning between 5-20 bar at 300 K. Well defined layers are developed both in the internal and external surface of the nanotubes for all the examined cases. It is also shown that the number of layers along with their absolute strength varies as a function of the nanotube's diameter, carbon dioxide and methane's density and gas-structure interactions. Finally, the diffusion inside the interior of the nanotubes has been examined showing a Fickian diffusion mode

Advances and Challenges in Computational Research of Micro and Nano Flows

This paper was presented at the 4th Micro and Nano Flows Conference (MNF2014), which was held at University College, London, UK. The conference was organised by Brunel University and supported by the Italian Union of Thermofluiddynamics, IPEM, the Process Intensification Network, the Institution of Mechanical Engineers, the Heat Transfer Society, HEXAG - the Heat Exchange Action Group, and the Energy Institute, ASME Press, LCN London Centre for Nanotechnology, UCL University College London, UCL Engineering, the International NanoScience Community, www.nanopaprika.eu.This paper presents a collective overview of recent studies regarding the computational modelling of micro- and nano-fluidic systems. The review provides an introduction to atomistic, mesoscale and hybrid methods for simulating micro and nano-flows, as well as discusses recent applications and results from the application of such methods

Oblique shock wave effects on biological membranes

This paper was presented at the 3rd Micro and Nano Flows Conference (MNF2011), which was held at the Makedonia Palace Hotel, Thessaloniki in Greece. The conference was organised by Brunel University and supported by the Italian Union of Thermofluiddynamics, Aristotle University of Thessaloniki, University of Thessaly, IPEM, the Process Intensification Network, the Institution of Mechanical Engineers, the Heat Transfer Society, HEXAG - the Heat Exchange Action Group, and the Energy Institute.In the present study the effects of oblique shock waves on the lateral diffusion coefficients of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) biological membranes through molecular dynamics simulations are being under examination. Computational simulations have been carried out by utilising the NPT ensemble with shock impulses varying from 0.33mPa s to 100mPa s. The applied incident angles vary between 0° and 80° corresponding to the perpendicular and almost tangential case respectively. It is shown that the membrane thickness gets thinner under the application of a shock. The area per lipid is also reduced, while the volume increases in the beginning of the application of the shock and afterwards it reduces until it gets to the same values that correspond to the equilibrium state

Hybrid molecular and continuum fluid dynamics models for micro and nanofluidic flows

From molecules to living organisms and from atoms to planets a variety of physical phe- nomena operate at different temporal and spatial scales. Understanding the nature of those phenomena is crucial for advancing new technologies in many disciplines. In micro and nanofluidics as the operational dimensions are downsized to smaller scales the surface-to- volume ratio increases and the surface phenomena become dominant. Numerical modelling is the key for obtaining a better insight into the processes involved. The Achilles heel of fine grain microscopic numerical simulations is their computational cost. Simulating a multiscale phenomenon with an accurate microscopic description is extremely demand- ing computationally. On the contrary, simulations of multiscale phenomena based only on macroscopic descriptions cannot fully capture the physics of the multiscale systems. In order to confront this dilemma multiscale frameworks, called hybrid codes, have been de- veloped to couple the microscopic and macroscopic description of a system and to facilitate the exchange of information. The aim of this research project is to establish and implement a robust hybrid molecular- continuum method for micro- and nano-scale fluid flows. Towards that direction a hybrid multiscale method named as Point Wise Coupling (PWC) has been developed. PWC aims to circumvent the limitations of the existing hybrid continuum/atomistic approaches and deliver a modular and applicable methodology. In the PWC, the whole domain is covered with the macroscopic solver and the microscale model enters as a local refinement. Ad- ditionally, numerical techniques based on neural networks are employed to minimise the cost of the molecular solver and reduce the outcomes’ variability induced by the fluctuating nature of the atomistic data. Molecular studies have been performed (i) to obtain a better insight of the interfacial phenomena in the solid/liquid interfaces, and (ii) to study the parametrisation of the molec- ular models and mapping of atomistic information to hybrid frameworks. Specifically, the impact of parameters, such as surface roughness and stiffness, to slip process is studied. PWC framework has been employed to study a number of fundamental test cases in- cluding Poiseuille flow of polymeric fluids, isothermal slip Couette flow and slip Couette flow with heat transfer. Attention is drawn to the boundary condition transfer from the continuum solver to the atomistic description. In the performed hybrid studies the effects of the numerical optimisation techniques (linear interpolation, neural networks) to simu- lations’ accuracy, stability and efficiency are studied. The outcomes of the simulations suggest that the neural networks scheme enhance the simulation’s efficiency by minimising the number of atomistic simulations and at the same time act as a smoothing operator for reducing the oscillations’ strength of the atomistic outputs.EThOS - Electronic Theses Online ServiceGBUnited Kingdo

Computational nanoscience and molecular modelling of shock wave interactions with biological membranes

Lateral diffusion of membrane components (lipids and proteins) is an important membrane property to measure since the essential process of absorption of anti-cancer and other drugs -some of which are not soluble in lipids and therefore would not be able to penetrate the cell membrane through passive diffusion- lies on it. In particular, the procedure of diffusion into the cell cytoplasm is reliant on free volumes in the membrane (passive diffusion) as well as carrier proteins (facilitated diffusion). By enhancing the mobility of lipids and/or proteins, the possibility of the carrier protein to "encapsulate" pharmacological components maxim- izes, as a "scanning" of the proteins gets performed due to the fluid phase of a biological membrane. At the same time, the increased mobility of the lipids facilitates the passage of lipid-soluble molecules into the cell. Thus, given that the success of anticancer treatments heavily depends on their absorption by the cell, a significant enhancement of the cell mem- brane permeability (permeabilisation) is rendered vital to the applicability of the technique. For this reason, there is augmented interest in combined methods such as Nanotechnology based drug delivery that is focused on the development of optimally designed therapeutic agents along with the application of shock waves to enhance the membrane permeability to the agents. This study examines the impact of shock waves on a numerical model of a biological membrane. Cont/d.EThOS - Electronic Theses Online ServiceGBUnited Kingdo

The impact of hydraulic retention time on the performance of two configurations of anaerobic pond for municipal sewage treatment

Anaerobic ponds have the potential to contribute to low carbon wastewater treatment, however are currently restricted by long hydraulic residence time (HRT) which leads to large land requirements. A two-stage anaerobic pond (SAP) design was trialled against a single-stage control (CAP) over four HRTs down to 0.5 days, to determine the lowest HRT at which the ponds could operate effectively. No statistical differences were observed in particulate removal between the ponds over all four HRTs, suggesting solids loading is not a critical factor in AP design. Significantly higher biogas production rates were observed in the SAP than the CAP at 1.5 d and 1.0 d HRT, and microbial community profiling suggests the two-stage design may be facilitating spatial separation of the anaerobic digestion process along reactor length. Hydrogenotrophic methanogensis dominated over aceticlastic, with acetate oxidisation a likely degradation pathway. Experimental tracer studies were compared to CFD simulations, with the SAP showing greater hydraulic efficiency, and differences more pronounced at shorter HRTs. Greater flow recirculation between baffles was observed in CFD velocity profiles, demonstrating baffles can dissipate preferential flow patterns and increase effective pond volume, especially at high flow rates. The study demonstrates the potential of APs to be operated at shorter HRTs in psychrophilic conditions, presenting an opportunity for use as pre-treatments (in place of septic tanks) and primary treatment for full wastewater flows. Two-stage designs should be investigated to separate the stages of the anaerobic digestion process by creating preferential conditions along the pond length

Molecular dynamics simulations of oscillatory Couette flows with slip boundary conditions

The effect of interfacial slip on steady-state and time-periodic flows of monatomic liquids is investigated using non-equilibrium molecular dynamics simulations. The fluid phase is confined between atomically smooth rigid walls, and the fluid flows are induced by moving one of the walls. In steady shear flows, the slip length increases almost linearly with shear rate. We found that the velocity profiles in oscillatory flows are well described by the Stokes flow solution with the slip length that depends on the local shear rate. Interestingly, the rate dependence of the slip length obtained in steady shear flows is recovered when the slip length in oscillatory flows is plotted as a function of the local shear rate magnitude. For both types of flows, the friction coefficient at the liquid-solid interface correlates well with the structure of the first fluid layer near the solid wall.Comment: 31 pages, 11 figure