Dissipative particle dynamics: Where do we stand on predictive application?
- Richard Anderson (Science & Technology Facilities Council, United Kingdom)
- Michael Seaton (Science & Technology Facilities Council, United Kingdom)
- Massimo Noro (Unilever, United Kingdom)
- Patrick Warren (Unilever R&D Port Sunlight, United Kingdom)
- William Swope (IBM, USA)
Please note that this event is now full and we will be unable to accept additional participants
Details of the workshop programme can be found under the files tab
Dissipative particle dynamics (DPD) has seen widespread uptake since its inception as a relatively simple and inexpensive coarse-grained modeling tool ideally suited to the study of soft condensed matter systems. DPD is perhaps unusual in that its development has been driven as much by the needs of industry as by academic research. We anticipate significant industrial participation, therefore we propose to allocate plenty of space to address industrial relevant use-cases in the proposed program (note that two of the organizers are from industry). Despite the scientific advances and the early industrial applications, there remain several open questions both in the foundations of the method and in advanced applications, (some of which are listed below) that prevent the method being used in a predictive fashion in an industrial setting.
We propose to bring together the leaders in the field to ask the question, where can DPD offer predictive insight currently, and what is required to improve the method and application to enable improved predictive capability in the future? We aim to share insights, identify approaches to solve key challenges, and hone the ongoing active research programme. A key driver of the workshop is also to maintain a close community in this field across academia and industry, necessary to move the field forwards. Note that the agenda of this workshop has been drafted to be in line with the E-CAM scoping workshop activities.
We aim to spend some time discussing the software landscape that supports the DPD community on the final day in the style of an E-CAM workshop and will touch upon where extreme scale computing can contribute. This is to ensure that the world-leading researchers in this field have are backed up by high quality software that is fit for purpose and to begin to bring the scientific leaders together with the leading software developers. Note that two members of the organizing committee are directly involved with the E-CAM project, respectively as Supervisor and Member of the Executive Board.
This proposal follows on from an earlier workshop held in 2014 “Dissipative particle dynamics: foundations to applications”. This workshop brought the community together for the first time since 2008 to identify and to discuss the challenges in the field. Topics such as “Is a consensus emerging about how to parameterize the method?” and using DPD to couple between atomistic and continuum length scales were discussed with great interest. The community identified a number of key areas for future development with specific emphasis on the fact that DPD should begin to move from a descriptive to predictive method over the next few years. Hence the focus of the current proposal. In 2018 four years will have passed since the previous workshop, in this time there have been a number of exciting developments in the parameterization of the DPD model and in the sophistication of the applications tackled with the method. We propose that now is a good time for the community to come together, supported by a CECAM workshop, to ask the question – is DPD moving to a predictive modeling and simulations tool for academics and industrial application.
Some key barriers exist to applying DPD as a predictive model:
● Do robust parameterization methods exist that enable predictive simulations?
● Can such coarse-grained potentials be extended to different families of compounds or are they molecule/system-dependent?
● Is the application of electrostatics in DPD solved or not?
● How do we treat solvents of different nature?
● Do many-body method play an important role in predictive applications?
● What is the real computational gain in DPD? Time and length scales?
● Many industrial applications of DPD involve interactions with surfaces, can DPD provide realistic representation of these?
● Does the software exist to support predictive simulations?
● Do we have analytics to extract appropriate data from simulations, e.g., viscosity
We would like to ensure the workshop is more than just a collection of talks. To this end we will to identify two or three key challenges and construct a roadmap to approaching them. This roadmap would form the basis for further meetings to discuss progress of those key challenges, e.g., a UK-based meeting hosted by CCP5 in 2019 with both academic and industrial participation.
Without prejudicing the outcome we expect that one of the challenges will be a consensus on parameterization methodology. A second key challenge could be focused towards a particular application area, for example surfactant phase science, rheology, interfacial structures, etc.
Selected recent publications
"Dissipative particle dynamics: systematic parametrization using water-octanol partition coefficients", R. L. Anderson, D. J. Bray, A. S. Ferrante, M. G. Noro, I. P. Stott and P. B. Warren, submitted (2017); see also arxiv:1706.10116.
"Perspective: dissipative particle dynamics", P. Español and P. B. Warren, J. Chem. Phys. 146, 150901 (2017); see also arXiv:1612.04574
"Toward a standard protocol for micelle simulation", M. A. Johnston, W. C. Swope, K. Jordan, P. B. Warren, M. G. Noro, D. J. Bray and R. L. Anderson, J. Phys. Chem. B 120, 6337 (2016).
Location and timing
Hartree Centre (UK) CECAM node - April 24th to 26th