Molecular Mechanics & Multi-scale Modelling


Research topics

Numerical simulation of crack propagation on a notched specimen © Copyright: IAM

PFM Approach

Nacre of a shell © Copyright: IAM


Strain behavior of a silica specimen under cyclic loading © Copyright: IAM

Silica aerogels

Simulation of the deformation behavior of a plate under high pressure © Copyright: IAM

Gas detonation



Our research mainly focuses on the mechanical behaviour of hierarchically structured biomaterials and biomimetic materials. The goal is to understand unique mechanical properties at macroscopic level using a bottom-up computational approach. This approach starts from an atomistic level, where structures and properties of each constituent or building block are studied under loading and at failure. It creates a link between the understanding of the mechanical behaviour of materials at the nanoscale, and its macroscopic mechanical features.

Our research work mainly utilizes classical molecular dynamics at nano scale level and finite element method at macro scale level techniques.


Combined MD - PFM Approach

Although the mechanics of fracture has been a matter of extensive theoretical and experimental studies since the 19th century, studies addressing the multiscale modelling of fracture are seldom found, particularly from nano to macro scale.

A novel combined method for highly brittle materials such as aragonite crystals is proposed, which provides an efficient and accurate insight understanding for multiscale fracture modelling. In particular, physically motivated molecular dynamics simulations are performed for crack modelling on the nano scale, whereas a macroscopic modelling of fracture has proven successful using the diffusive phase-field modelling technique. A link between the two modelling schemes is proposed by deriving PFM parameters from the MD atomistic simulations. Thus, in this combined approach, MD simulations provide a more realistic meaning and physical estimation of the PFM parameters. The proposed computational approach, that encompasses mechanics on discrete and continuum levels, can assist multiscale modelling and easing, for instance, the simulation of biological materials and the design of new materials.

Contact: Dr.-Ing. Sandeep Patil, Dr.-Ing. Yousef Heider


Multi-scale modelling of spider dragline silk

Spider dragline silk has the unusual combination of high strength, extensibility and toughness, which outperforms some of the best man-made materials in terms of its mechanical performance. Dragline silk has a semi crystalline structure consisting of crystalline region of short polyalanine segments that form stiff β-sheet nano-crystals surrounded by amorphous glycine rich domains, which provides extensibility of the fiber.

A three dimensional finite element model of silk fiber is proposed, which is based on the secondary structure of the Araneus diadematus silk fiber, which takes into account the plasticity of β-sheet crystals as well as the viscous behaviour of the amorphous matrix. The silk fiber model shows the predicted mechanical properties are in excellent agreement with available experimental evidence. Initial randomly distributed crystals in the fiber silk rearrange themselves during deformation, and form lamellar-like arrangement of the phases, which results initial stiffness from initial random arrangement, and high toughness due to lamellar-like arrangement. The proposed continuum mechanics based macroscopic silk fiber model, not requiring any empirical parameters, and contribute towards an improved understanding of silk fiber mechanics during deformation and the source of the toughness of this extraordinary fiber. Hence, it is an efficient model for the design of artificial silk fiber as well as applicable to other composite materials.

Contact: Dr.-Ing. Sandeep Patil


Mechanical properties of nacre and its constituents

Nacre, also known as the Mother of Pearl is an organic-inorganic composite material produced by some molluscs as an inner shell layer. In the last three decades, the structure and the toughening mechanism of nacre have been the subject of intensive research. This interest originates from nacre's excellent combination of strength, stiffness and toughness. It is composed of hexagonal platelets of aragonite arranged in a continuous parallel lamina. The layers are separated by sheets of organic matrix composed of elastic biopolymers. This mixture of brittle platelets and the thin layers of elastic biopolymers makes the material strong and resilient.

Contact: Dr.-Ing. Sandeep Patil


Mechanical properties of silica aerogels

Silica aerogels are nanostructured, highly porous solids, which have, compared to other soft materials, special mechanical properties such as extremely low densities. In this project, the mechanical properties of silica aerogels have been studied with molecular dynamics simulations. The silica aerogel model was created by direct expansion of beta-cristobalite, along with a series of thermal treatments. The mechanical properties of the silica aerogel MD model in uniaxial tension and compression were studied. Moreover, cyclic loading simulations, under compression, were carried out on the silica models of the different densities. Under larger strains, nearly no recovery of the collapsed structural network was observed. The response is characterised by inelastic phenomena like residual deformation, hysteresis, and Mullins effect.

We performed nanoindentation using a spherical indenter on silica aerogels to investigate the mechanical properties such as elastic modulus and hardness, and also the deformation behaviour. We proposed a novel approach to calculate the projected true contact area in nanoindentation and to estimate an accurate hardness of silica aerogel, which has a highly complex and randomly arranged network of atoms structure.

Further information you will find in the following paper.
Contact: Dr.-Ing. Sandeep Patil


Numerical modelling of the gas detonation process

This research topic focuses on the gas detonation forming technique, which has the potential to form complex geometries, including sharp angles and undercuts, in a very short process time. Currently, finite element method simulations of the cup forming process are performed. The simulations on 3D computational models are carried out with the explicit dynamic analysis using the Johnson-Cook material model. The results obtained in the simulations are in good agreement with the experimental observations, e. g. deformed shape and thickness distribution. Moreover, the proposed computational model is capable of predicting the damage initiation and evolution correctly, which is mainly due to the high-pressure magnitude or an initial offset of the work piece in the experiments.

Contact: Dr.-Ing. Sandeep Patil