Quantum–Continuum Coupling with Application toAdhesive Systems

SCHEME: OPEN

CALL: 2017

DOMAIN: MS - Materials, Physics and Engineering

FIRST NAME: Stéphane

LAST NAME: Bordas

INDUSTRY PARTNERSHIP / PPP: No

INDUSTRY / PPP PARTNER:

HOST INSTITUTION: University of Luxembourg

KEYWORDS: Multiscale Simulation, Quantum Mechanics, Continuum Mechanics, Many body Dispersion methods, Bridging domain method, Graphene, Interfacial delamination.

START: 2018-08-01

END: 2021-07-31

WEBSITE: https://www.uni.lu

Submitted Abstract

Many processes in nature involve phenomena that extend over multiple spatial and temporal scales. Even when the most basic interactions between constituent particles of an object are known, the behavior of the system as a whole does not trivially emerge from these interactions. Understanding and modelling such complex systems requires so-called multiscale approaches that seamlessly couple effects happening at vastly different time and length scales. There are many examples of questions that require multiscale approaches, including: Why can a gecko easily walk on ceilings ? What is the secret behind the strength of abalone shells? Why are composite materials so resistant to failure? What are the key phenomena behind rupture close to the tip of a biopsy needle? How can we design more efficient drugs and predict the stable configurations of various proteins? What are the most important processes involved in energy generation and metabolism within human cells? How do gut bacteria influence the effect of drugs on a patient?Many of the mentioned phenomena involve adhesive (van der Waals) forces between two or more extended bodies of varying topology and size. The scale of the phenomena mentioned above is macroscopic, but their behaviour is governed by interactions taking place at much smaller scales, often at the discrete or even atomistic level.The smallest and most descriptive scale at which a system can be described is the scale of atomistic quantum mechanics. It was shown for molecular systems that such quantum interactions, when treated in their full complexity, using many-body potentials, have very significant effects on the behaviour of the system as a whole.More excitingly even, our preliminary work shows that the role of those quantum interactions is compounded when effecting small geometrical and topological modifications at the system scale. This could mean that the properties of systems at the continuum level could be tailored by small modifications to geometry at atomistic scale, leading to unprecedented effects. Recent experiments on delamination of atomically-thin membranes, self-assembly of colloids, and adhesion of nucleosomes, provide strong support for our calculations.In spite of recent advances involving both fast quantum simulations and new scale bridging methods, accounting for quantum effects at the system scale is still extremely difficult, because of the enormous computational power such simulations require.This project will deliver the first direct coupling between many-body quantum mechanical interactions with continuum mechanics. These coupling approaches will enable the thorough investigation of systems and phenomena which had remained hidden from our analysis power and to describe natural and engineered phenomena with unprecedented resolution.The direct impact of this work is expected to reach from materials science to drug design, through engineering systems. Indirectly, through the development of generic algorithms for scale coupling, information compression and model order reduction as well as constrained machine learning algorithms, our work will have far-reaching impact well beyond the fields of physics and computational engineering, to which the PIs belong.

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