State of the art in mesoscale and multiscale modeling
CECAM-IRL, University College Dublin
Directions to Hotel and UCD from Dublin Airport
Aircoach (www.aircoach.ie) has buses leaving every 15 minutes, which stop just outside UCD and 5 minutes later at the Talbot Stillorgan hotel where most participants are staying. The bus has wifi on board, and is very comfortable.
google map link Dublin airport to the workshop
google map link Dublin airport to the hotel
google map link hotel to the workshop
google map link workshop Dinner on Canal Boat (lapeniche.ie)
E-CAM is a EINFRA project funded by H2020 aims at creating, developing, and sustaining a European infrastructure for computational science applied to simulation and modelling of materials and of biological processes of industrial and societal interest. E-CAM will create, develop and sustain a European infrastructure for computational science applied to simulation and modelling of materials and of biological processes of industrial and societal interest. ECAM will build on the considerable European expertise and capability in this area of significant industrial and scientific relevance.
E-CAM is organized around four scientific areas: Molecular dynamics, quantum dynamics, electronic structure and meso and multi-scale modelling.
The state-of-the art workshops constitute one of the central activities that shape E-CAM. In this proposal, we plan to organize a state-of-the-art workshop on mesoscopic and multiscale modelling. This activity will serve to survey the new scientific challenges in this area, together with the new methodological and algorithmic developments in simulation. The workshop will also help to identify scientific community codes that may be of potential interest in the goals of E-CAM, particularly related to the establishment and development of a scientifically motivated software library. The outcome of this meeting will also be used to rapidly transfer scientific advances to the industrial community through consultancy and the scoping workshops.
The inclusion of atomistic or electronic detail and the short time-steps required in most quantum and classical MD calculations limit the system size and the total time accessible with these methods. For phenomena of relevance to academia and industry that occur on longer time and distance scales (such as protein folding and docking, polymer and surfactant structuring, lubrication and blood flow) it is useful to integrate out some of the underlying degrees of freedom and to develop coarse-grained models. These mid-scale or meso-scale models can be studied using suitably adapted simulation techniques from classical simulations and by developing new techniques that go beyond the particle-based description. Equally important and challenging is the requirement to work across more than one length or timescale at the same time, using multi-scale simulation techniques targeted at the production of new materials with tailored macroscopic properties (for example, dislocations, grain and phase boundaries, active sites). While considerable theoretical work exists in this domain, there is no generally accepted code in the community that covers a sufficient range of lengthscales and phenomena.
This state-of-the-art workshop aims to identify (i) current challenges, (ii) the existing software solutions and their limitations, and (iii) need for further development of meso- and multiscale methods and codes. In this way, we will attempt to propose the kind of software required to bridge different descriptions (quantum, classical, continuum) in a systematic bottom-up scheme, in which input parameters are computed at the higher resolution and then used in the lower resolution model. In particular, we will discuss the methodologies of systematic static and dynamic coarse-graining, including inverse Monte Carlo, Newton inversion, discretisation, Mori-Zwanzig formalism etc.
Specifically, the workshop aims at providing a wide and thorough review on the state of the art in the area of mesoscale and multiscale modelling. Since these areas are still under development and with a high degree of uncertainty, the workshop programme is designed to bring together relevant scientists with complementary expertise.
We have identified as significant areas: the foundations of mesoscale and multiscale models, the use of particle-based and statistics-based static and kinetic mesoscopic approaches, the understanding of fundamental processes in non-equilibrium and heterogeneous systems, and the use of hybrid and mesoscale approaches to analyze the dynamics of complex materials. Accordingly, we will consider both fundamental questions related to the foundations of these type of models with the objective to understand the potential of existing approaches and their weaknesses. We think this is a central aspect in order to identify the major needs in the improvement of the theoretical basis for mesoscale methods. Particular emphasis will be put into the foundations regarding modelling of non-equilibrium phenomena and systematic coarse-graining of dynamics, to accurately address the relevant time scales.
As a part of the discussion on multiscale methodology we consider also necessary to address how ab initio methods can be merged with mesoscale approaches. In this sense, we will analyze both the role of fundamental ab initio approaches, as well as the development of effective kinetic Monte Carlo methods. We will combine the understanding of the foundations of this type of methods and the different levels in which multiscale methods can work with a critical assessment of how these approaches are used by engineers, moving from CFD approaches to a more detailed, mesoscopic information. We will critically discuss existing hybrid methods (such as MD + Monte Carlo, MD + Lattic Boltzmann, continuum + particle-based descriptions) used in different areas of physics and chemistry and and identify the points where cross-pollination and knowledge transfer are possible.
We will also consider sessions where we focus on state-of-the-art computational approaches to assess what practitioners identify as potential limitations and strengths of different methods. We plan to consider the major players in mesoscale modelling, including among others Stochastic rotation dynamics, dissipative particle dynamics, dynamic density functional approaches, single chain mean field, lattice Boltzmann, AdResS…, and computational packages such as ESPRESSO, DLMESO, LAMPPS, PI-GC-AdResS, MP2C, Ludwig, Votca.
Vladimir Lobaskin (University College Dublin) - Organiser
Donal MacKernan (University College Dublin) - Organiser
Ignacio Pagonabarraga (CECAM HQ) - Organiser