New Approaches to Atomistic and Quantum Simulation of Materials; N8HPC and CCP5 Network Event

Are you active in, or interested in, the computational modelling/simulation of materials? Are you aware of what can (and cannot) be currently achieved using quantum mechanical or atomistic simulations? With the development of new algorithms, the ever growing rise in available computer power, and the availability of general purpose modelling codes, the answers might be different to what you think! In this 1-day meeting on Friday 6th Jan 2017, you will meet with leading researchers working with quantum / atomistic simulations from across the UK.

This free event will consist of invited and contributed talks, and a poster session. This event will be relevant for beginners and experts alike.

Confirmed Invited Speakers:

Prof. Rex Godby (University of York) – Many-electron Quantum Simulation of Matter

The theory of the electronic properties of condensed matter is a major challenge in many-particle quantum mechanics. The exact solution of the Schrödinger equation for more than a few interacting electrons is impossible. Nevertheless, powerful approximation techniques, based on underlying theoretical insights that are themselves exact, yield theories with remarkable predictive abilities in many cases. I will focus on two of the major theories, density-functional theory and many-body perturbation theory, and will relate them to experiments (including structural properties of matter, atom dynamics, and electron spectroscopies of various types).

Dr David Quigley (University of Warwick) – Exploring the Kinetics of Crystal Nucleation via Computer Simulation

The growth of crystals is a necessary step in manufacture of most pharmaceuticals and functional materials, but highly undesirable in other circumstances such as ice-fouling or the formation of kidney stones. Controlling or inhibiting these processes requires detailed molecular-level understanding of the initial nucleation process. Simulations are increasingly able to access information about this process through a combination of computational power and advanced sampling schemes. In this talk I will discuss ice and sodium chloride nucleation as prototypical problems, as well as simulations of idealised lattice models. In each case, results continue to challenge the accuracy of molecular models and the assumptions of classical nucleation theory.

Dr Marco Molinari (University of Huddersfield) – Modelling Transport Properties of Thermoelectric Materials

Thermoelectric devices convert heat into electricity and provide an efficient supplemental source of energy.  Oxides are promising thermoelectric materials stable at high temperatures and oxidising conditions. Oxides can be doped with a wide range of elements resulting in n-type and p-type materials, and more importantly can be synthesized with clean and sustainable elements compared to conventional thermoelectrics. The figure of merit (ZT=TσS2 /(κel)) is the measure of materials’ thermoelectric efficiency. ZT becomes optimal with high Seebeck coefficient, high electrical conductivity and low thermal conductivity. We will discuss the methods,
namely nanostructuring and band engineering, used to achieve enhanced properties.

 

Friday 6th January 2017 agenda:

10:00
Coffee.

Session theme: Nucleation, formation and self-assembly.
10:30 David Quigley (University of Warwick): ‘Exploring the kinetics of crystal nucleation via computer simulation.
11:00 Chris Handley (University of Sheffield): ‘Simulating the formation conditions for the photovoltaic material methylammonium Lead lodide (MALI).
11:15 Ian Bethune (EPCC): ‘CP2K-UK: Supporting Advances in Atomistic Simulation Capability.
11:30 Jungju Mu (University of Manchester): ‘A novel micro-emulsion phase transition: the case of third phase formation in spent nuclear fuel reprocessing.
11:45 Stephen Osborne (Queen’s University of Belfast): ‘Exploring gas absorption in a type 2 pourous liquid.
12:00 Poster session
12:30 Lunch
Session theme: Simulating the properties of hard materials.  
13:30 Marco Molinari (University of Huddersfield): ‘Modelling transport properties of thermoelectric materials.
14:00 Matthew Dyer (University of Liverpool): ‘Computational study Li Ion dynamics in the new perovskite LaLi 3WO12.
14:15
Robyn Ward (University of Sheffield): ‘Using metadynamics to probe migration pathways in barium titanate.
14:30 Sebastian Lectez (University of Leeds): ‘First-principles simulations of the thermodynamics properties of orthophosphate and fluorocarbonate rare earth elements minerals.’
14:45 Bengt Tegner (University of Manchester): ‘Water interactions with actinide oxide surfaces.’
15:00 Tea
Session theme: Ab initio modelling; new approaches.
15:30 Marcin Szyniszewski (National Graphene Institute, The University of Manchester): ‘Effects of strain in graphene/hexagonal-boron-nitride heterostructures.’
15:45 Neil Drummond (University of Lancaster): ‘Atomic and electronic structure of solid hydrogen at multi-megabar pressures.
16:00 Gábor Csányi (University of Cambridge): ‘Fast total energy calculations using machine learning.’
16:15 Phil Hasnip (University of York): ‘High performance computing for high performance science.
16:30
Rex Godby (University of York): ‘Many electron quantum simulation of matter.
17:00 Close

 

Posters:

Ryan Hunt
(University of Lancaster)
Quantum Monte Carlo Studies of Electronic Bandgaps.
Robyn Ward
(University of Sheffield)
‘Predicting the effects of Rare-Earth doping on the electrical stability of barium titanate.’
Oras Al-Ani
(University of Newcastle)
Removal of the deleterious effects of iron in silicon for solar cells.’
Stefano Mensa (University of Liverpool) Role of the XC-functional for the structure, energy and absolute band alignment of cyclodextrins.
Ben Todd
(University of Leeds)
Using Molecular Dynamics to Calculate the Lattice Thermal Conductivity of Lower Mantle Minerals.’
Aristeidis Kroukis (University of Durham) A correction for the Hartree-Fock density of states for jellium without screening.
Iain Bethune
(EPCC)
CP2K-UK: Supporting Advances in Atomistic Simulation Capability.
Implementation of Dual Resolution Simulation Methodology in LAMMPS.’
Christopher Handley
(University of Sheffield)
‘Atomic Simulation of Methylammonium Lead Iodide.

 

Abstract Submission

Attendees are invited to submit an abstract of no more than 200 words detailing a topic for a contributed talk or poster. Abstract submission will take place through the  registration form.  If you are submitting an abstract please do so by the 2nd of December 2016.  You should state at the beginning of your abstract if this is a poster or presentation submission e.g. POSTER – Title.

Abstract registration is now closed.

Registration

Thanks to the generous sponsorship of CCP5, registration for the event is free but is required.  Registration has now closed.

Key Dates:

Closing date for abstract submission: Friday 2nd December 2016 – closed

Closing date for registration: Friday 9th December 2016

Event: Friday 6th January 2017

Venue:

The Bar Convent, situated in central York, is just a five minute walk from the train station and a public Pay and Display car park is also located nearby. Coffee will be available from 10am and a free buffet lunch will be provided at 12.30pm.

Please pass this information on to any colleagues who may be interested in attending. If you have any further questions please do not hesitate to contact enquiries@n8hpc.org.uk

Local Organiser: Dr Matt Probert (Department of Physics, University of York).

Organising committee:

                    • Prof Stewart Clark, Durham University
                    • Prof John Harding, University of Sheffield
                    • Prof Matt Probert, University of York

The event is supported by N8 HPC and  CCP5.

 

Unveiling the Impact of HPC in Soft Condensed Matter

This N8 HPC Network event, which took place on 12th April 2016 at The University of Manchester, brought together early career and senior researchers across the UK interested in understanding the role of HPC in Soft Matter and how the current available HPC software and hardware can support/boost their research.

The event consisted of two main parts. In the first part, the five invited speakers presented their work and highlighted the impact of HPC from different perspectives resulting from their heterogeneous background. In particular, two speakers were academics (Profs Anwar and Wilding), two software (Dr Seaton) or hardware (Dr Gray) developers, and one from a British multinational company (Dr Briquet). All presentations are available from the event website.

The second part of the workshop consisted of a round table discussion. The round table discussion was particularly useful to (1) identify the importance of consolidating the identity of the Soft Matter community in the UK, and (2) reflect on the benefits of creating a scientific consortium of computational scientists working in Soft Matter. All participants agreed that the discussed topics are worthy of long term debate in the research community.

N8 HPC Network Event – Unveiling the impact of HPC in Soft Condensed Matter

Computer simulations and modelling play a crucial role in understanding the complex phase behaviour and dynamics of Soft Condensed Matter. The efficient use of High Performance Computing (HPC) resources, including state-of-the-art software and hardware, can be of paramount importance to address problems that are extremely challenging due to the significant time and length scales associated.

This workshop will bring together members of the national community with interests in discovering the impact HPC on their research and it is especially designed to promote discussions and future collaborations in the area of computational Soft Matter.

When

Tuesday, 12 April 2016 from 10:00 to 17:00 (BST)

 

Where

Rm 4.38 Simon Building – University of Manchester. Oxford Road. Manchester M13 9PL

 

Invited Speakers

Prof Jamshed Anwar, Lancaster University – “Molecular Simulation Leading Experiment: Elusive Insights from Simple Molecular Models”

Dr Ludovic Briquet, Johnson Matthey – “Industrial Applications of Atomic-Scale Modelling in Catalysis: The case of Johnson Matthey”

Dr Alan Gray, EPCC, University of EdinburghLarge-scale Accelerated and Many-core Computing for Soft Matter Physics”

Dr Michael Seaton, STFC Daresbury Laboratory – ”HPC software as infrastructure and tools for modelling soft condensed matter”

Prof Nigel Wilding, University of Bath – “Simulation of Lock-and-key Colloids with Depletion Interactions”

 

Abstracts are available here.

 

Organisers

Martin Bates, The University of York

Paola Carbone, The University of Manchester

Halim Kusumaatmaja, Durham University

Alessandro Patti, The University of Manchester

Gillian Sinclair, The University of Manchester

 

Agenda

10:00 – 10:10 Introduction
10:10 – 10:40 Prof Nigel Wilding, University of Bath – “Simulation of Lock-and-key Colloids with Depletion Interactions”
10:40 – 11:10 Prof Jamshed Anwar, Lancaster University – “Molecular Simulation Leading Experiment: Elusive Insights from Simple Molecular Models”
11:10 – 11:30 Coffee break
11:30 – 12:00 Dr Alan Gray, EPCC, University of EdinburghLarge-scale Accelerated and Many-core Computing for Soft Matter Physics”
12:00 – 12:30 Dr Michael Seaton, STFC Daresbury Laboratory – ‘HPC software as infrastructure and tools for modelling soft condensed matter”
12:30 – 14:00 Lunch & networking
14:00 – 14:30 Dr Ludovic Briquet, Johnson Matthey – “Industrial Applications of Atomic-Scale Modelling in Catalysis: The case of Johnson Matthey”
14:30 – 16:00 Round table & coffee
16:00 – 16:30 Closure

 

Get involved!

We would be very happy to have you as an active participant by suggesting us what topic(s) you would be interested in exploring during the round-table session. On the basis of your preferences, we will shape the content of the discussion, help you to meet other participants with close interests to yours, and thus facilitate the formation of new research collaborations.

 

Registration

The registration for the event is now closed.

 

Accommodation

For any participants requiring accommodation, below are some suggested options:

 

Getting here

Venue address: Room 4.38, Simon Building, University of Manchester, Oxford Road, Manchester, M13 9PL.

It is a 20 minute walk from Manchester Piccadilly train station or just 7 minutes by taxi. See the map below for walking directions.

To get here from Manchester Airport, Train services run frequently through national train operators ‘TransPennine Express’ and ‘Northern Rail’. Trains run every 10 minutes to or from Manchester Piccadilly, with an average journey time of 20 minutes.

 

Sponsors

The event is sponsored by CCP5 and The Faraday Division, Royal Society of Chemistry.

N8 HPC Network Event- New Approaches to Atomistic/Quantum Simulation of Materials

Are you active in, or interested in, the computational modelling/simulation of materials? Are you aware of what can (and cannot) be currently achieved using quantum mechanical or atomistic simulations? With the development of new algorithms, the ever growing rise in available computer power, and the availability of general purpose modelling codes, the answers might be different to what you think! In this 1-day meeting you will meet with leading researchers working with quantum / atomistic simulations from across the North of England.

 

This free event will consist of invited and contributed talks, and a poster session. This event will be relevant for beginners and experts alike.

Confirmed invited speakers:
· Professor Jamshed Anwar, Lancaster University
· Dr Colin Freeman, University of Sheffield
· Professor Roy Chantrell, University of York
· Professor Patrick Briddon, Newcastle University
· Dr Neil Drummond, Lancaster University
· Professor Mark Wilson, Durham University

 

Agenda:

10:00 – 10:20 Coffee & put up posters
10:20 – 10:30 Welcome / intro
10:30 – 11:00 Prof Roy Chantrell, University of York – Multiscale approaches to magnetic materials simulation
11:00 – 11:20 Dr Matthew Dyer, University of Liverpool – Computer Aided Discovery of Magnetic and Polar Oxides
11:20 – 11:40 Dr Chris Handley, University of Sheffield – Neural Networks for Chemical Simulation
11:40 – 12:10 Dr Colin Freeman, University of Sheffield – Computational advances in modelling inorganic-organic interfaces and biomineralisation
12:10 – 12:30 Dr Pierre Fayona, Lancaster University – Generating periodic amorphous models for micro-porous networks
12:30 – 13:00 Prof Jamshed Anwar, Lancaster University – Calculation of free energy from molecular simulation
13:00 – 14:00 Lunch + posters
14:00 – 14:30 Dr Neil Drummond, Lancaster University – High-Pressure Phase Diagram of Solid Molecular Hydrogen
14:30 – 14:50 Dr Phil Hasnip, University of York – Advanced Brillouin Zone Sampling Methods
14:50 – 15:10 Mr Marcin Szyniszewski, Lancaster University – Diffusion Monte Carlo Study of Charge Carrier Complexes in Two-Dimensional Semiconductors
15:10 – 15:30 Dr Benjamin Irving, Czech Technical University in Prague – Designing Ultralow Friction Surfaces
15:30 – 15:45 Coffee & take down posters
15:45 – 16:15 Prof Patrick Briddon, Newcastle University – Title TBA
16:15 – 16:45 Prof Mark Wilson, Durham University – Simulation studies of chromonics liquid crystal phases using a multiscale modelling approach
16:45 Close & final comments

 

Abstract Submission

Attendees are invited  to submit an abstract of no more than 200 words detailing a topic for a contributed talk or poster. Abstracts can be submitted during the registration process.  Please note that you do not have to submit an abstract to register for the event.

Registration

Thanks to the generous sponsorship of CCP5 and UKCP, registration for the event is free but is required.  Registration is now closed.

Key Dates:

Closing date for registration and abstract submission: Friday 11 December

Meeting date: 10.30am – 4.30pm, Friday 8 January

Venue:

The Bar Convent, situated in central York, is just a five minute walk from the train station and a public Pay and Display car park is also located nearby. Coffee will be available from 10am and a free buffet lunch will be provided at 1pm.

Please pass this information on to any colleagues who may be interested in attending. If you have any further questions please do not hesitate to contact enquiries@n8hpc.org.uk

Local Organiser: Dr Matt Probert (Department of Physics, University of York).

The event is supported by N8 HPC, CCP5 and UKCP.

N8 HPC Network Event- Multiscale Computational Mechanics

 

This one day networking event on the 30th Oct at the University of Sheffield will bring together members of the N8 community who share a common interest in the topic of ‘Multiscale Computational Mechanics’ with a focus on structural continuum computational methods. The greatest challenges that we have to face are often of multiscale nature. The material behaviour must commonly be described at the microscopic, mesoscopic and macroscopic levels in order to understand the overall behaviour of the material.

Multiscale methods need to be developed across scales in order to design and manufacture safer, more reliable and more effective products. However, in order to tackle the great complexity associated to such multiscale approach, efficient computational approach must be developed and often High Performance Computing (HPC) systems must be harnessed to perform large calculations. Such complex multiscale nature is true for any discipline such as bioengineering, structural civil engineering, aerospace, automotive industry, material science, tribology, etc.

Therefore, this event will aim to draw academic and industrial researchers across disciplines together to mutually inform each other on the latest multiscale approach in their own field. We wish to promote inter-breeding across sectors and promote the establishment of new collaborations within the N8 HPC consortium as a result of the discussions within this event.

We hope to see longevity from the event with the ambition to develop it in to an annual networking day – informed by the best available experience and expertise.

Further information on topics to be covered during the day and information on key note speakers can be found in the event brochure.

Attendees are welcome to submit abstracts (max. 500 words)  through the event registration form.  The closing date for abstract submission is 5pm on the 20th of September 2015. Normal registration will remain open until 5pm on 19th October 2015.

Local organiser: Prof. Damien Lacroix, University of Sheffield
Agenda:

9:30 Registration & Welcome Refreshments
10:00 Opening Prof Mike Hounslow
Pro-Vice-Chancellor, University of Sheffield
10:10 Computational modelling of the mechanics of metallic biodegradable stents Prof Peter McHugh
National University of Ireland Galway
10:40 A bottom-up approach to describe protein-protein interactions in a continuum mechanics biomolecular model Dr Albert Solernou
University of Leeds
11:00 Morning Refreshment Break
11:30 Multiscale modelling of the musculoskeletal system Dr Pinaki Battacharya

University of Sheffield

11:50 Multi scale analysis of large composite structures Prof Silvestre Pinho
Imperial College London
12:20 Lunch
13:20 Civil engineering design using the Exascale desktop Dr Lee Margetts
University of Manchester
13:50 Multiscale modelling of material failure Dr Karl Travis
University of Sheffield
14:10 Microscopic modelling of fibre reinforced composite – a DEM approach Prof Jianqiao Ye
Lancaster University
14:30 Multiscale modelling of moisture diffusion coupled with stress distribution in CFRP composites Mr Maozhou Meng
Plymouth University
14:50 Afternoon Refreshment Break
15:15 Debate: HPC opportunities in multiscale computational mechanics  Chaired by Professor Damien Lacroix
University of Sheffield
15:45 N8 HPC Presentation Dr Robin Pinning

N8 HPC

15:55 Closing Prof Damien Lacroix
University of Sheffield
16:00 END

 


Prof. Peter McHugh. 
Presentation title- “Computational Modelling of the Mechanics of Metallic Biodegradable Stents”. Guest Speakers:

Abstract-

Stents have revolutionised the treatment of arterial disease. Acting as a supporting scaffold, these small mesh devices are now routinely inserted into arteries where the blood flow has become dangerously restricted. In relation to coronary stents, one of the most fertile technological growth areas is biodegradable stents; here there is the possibility to generate stents that will break down in the body once the initial necessary scaffolding period is past (6-12 months) and when the artery has remodelled (including the formation of neo-intima). This brings advantages including the possibly of reduced risk of in-stent restenosis and late stent thrombosis, and the restoration of vasomotion potential. This is a very exciting technology and stents based on both metal and polymer platforms are emerging.

In this presentation a method to simulate the degradation of metal stents (magnesium alloy) is summarised, and implications for stent scaffolding performance presented. A stent angioplasty computational test-bed has been developed by the authors, based on the Abaqus software (DS-SIMULIA, USA), capable of simulating stent tracking, balloon expansion, recoil and in-vivo loading, in an atherosclerotic artery model. Additionally, a surface corrosion model has been developed and calibrated against experimental corrosion data for Magnesium alloy AZ31, and implemented in Abaqus/Explicit. This model takes two forms, a Uniform Corrosion model and a Pitting Corrosion model, and in both cases, material removal through corrosion is simulated by individual element removal from the finite element mesh. The model (in both forms) is implemented in the computation test-bed and used for stent analysis and design simulations. Recommendations are made on future stent design in relation to fundamental material properties and the optimization of stent geometry to maximize stent scaffolding support.

Prof. Silvestre Pinho. Presentation title- “Multi scale analysis of large composite structures”.

Abstract- 

For the efficient structural design of large composite components, the numerical analysis of their mechanical response often requires different parts of the structure to be modelled at multiple length- and time-scales, eventually even using different physics. To this purpose, it is crucial to develop (i) suitable techniques for coupling areas of the structure discretized using different finite element types and (ii) numerical methods to efficiently compute equivalent homogenized properties to be used in both 2D FE models and in the coarse-scale subdomains of multiscale FE models of large composite components.

Regarding the first point, a novel Mesh Superposition Technique (MST) for the progressive transition between differently-discretized subdomains will be presented. The MST is applied to the multiple length/time-scale analysis of a low-velocity impact on a composite plate. Unlike using a sudden discretization-transition approach, the use of the MST avoids the undesirable stress disturbances and wave reflections at the interfaces between differently-discretized subdomains; therefore, it correctly captures the impact- induced damage pattern at a lower computational cost.

To address the second point, a novel set of PBCs named Multiscale Periodic Boundary Conditions (MPBCs), that represents the first set of PBCs that apply to reduced Unit cells (rUCs) and enable the direct two-scale (solid-to-shell) numerical homogenization of periodic structures, including their bending and twisting response, will be presented. Therefore, the MPBCs enable the use of rUCs to obtain the full ABD matrix needed in the coarse-scale subdomains of the MST models, with a significant computational cost reduction compared to the use of standard Unit Cells (UCs).

The results of these analyses demonstrate the relevance of the proposed approaches for an efficient multiple length/time-scale simulation of large composite structures.

Dr. Lee Margetts. Presentation title- “Civil engineering design using the Exascale desktop”.

Abstract- 

One of the many challenges in multiscale modelling is dealing with increased computational complexity and computational cost for realistic simulations which involve different time and length scales. Exascale computing is expected to be with us in a couple of years and this new capability will be a game changer for multiscale modelling. But how long will it take these technologies to benefit industry? A recent survey from NAFEMS has shown that the majority of engineers in industry prefer to use their own workstation for engineering analysis, with little use of commercial software on HPC systems. This presentation will give an overview of the challenges of developing multiscale modelling software for Exascale systems. In particular, it will set out how open source academic software could form the basis of a new generation of modelling tools for the Exascale desktop of 2030. The talk will focus on examples of multiscale modelling in the field of civil engineering.

 

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