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Shockwave interactions with material microstructure localizes energy into hotspots, which act as nucleation sites for complex processes such as phase transformations and chemical reactions. To date, hotspots have been described via their…
Particle accelerator modeling is an important field of research and development, essential to investigating, designing and operating some of the most complex scientific devices ever built. Kinetic simulations of relativistic, charged…
In the last two decades, the three-beams pump-push-probe (PPP) technique has become a well-established tool for investigating the multidimensional configurational space of a molecule, as it permits to disclose precious information about the…
We present a modular and thermodynamically consistent modeling framework for simulating steady-state and transient behavior in fixed-bed reactors. Accurate simulation of dynamic reactor behavior is essential for enabling flexible operation…
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
In this mini-review we summarize the progress of modeling, simulation and analysis of shock responses of heterogeneous materials in our group in recent years. The basic methodology is as below. We first decompose the problem into different…
Numerous crystal- and microstructural-level mechanisms are at play in the formation of hotspots, which are known to govern high explosive initiation behavior. Most of these mechanisms, including pore collapse, interfacial friction, and…
Artificial Intelligence (AI) surrogate models provide a computationally efficient alternative to full-physics simulations, but no public datasets currently exist for training and validating models of high-explosive-driven, multi-material…
The formation of technologically valuable nanocarbon structures under extreme conditions, such as those produced during high-explosive detonations, remains poorly understood but holds significant potential for the development of controlled…
We present a material (strength) model for describing the deformation of PBX under quasistatic mechanical and thermal loadings. It is a viscoelastic-viscoplastic model incorporating the effects of pressure and temperature on the strength of…
The wide adoption of thermoplastic composites to reduce weight in structural parts requires reliable numerical methods to account for debonding between overmolded parts. Although cohesive elements are effective for debonding, the need for…
Tungsten is a promising candidate material in fusion energy facilities. Molecular dynamics (MD) simulations reveal the atomistic scale mechanisms, so they are crucial for the understanding of the macroscopic property deterioration of…
Developing materials that can withstand the intense environments of nuclear fusion reactors is critical in developing long-term commercial viability for energy production. Tungsten is the primary candidate as a plasma facing material due to…
Polyborosiloxane (PBS) is an important rate-stiffening soft polymer with dynamic, reversible crosslinks used in applications ranging from self-healing sensing and actuation to body and structural protection. Its highly rate-dependent…
We investigate the formation of stress hotspots in polycrystalline materials under uniaxial tensile deformation by integrating full field crystal plasticity based deformation models and machine learning techniques to gain data driven…
The design space for a self-assembled multicomponent objects ranges from a solution in which every building block is unique to one with the minimum number of distinct building blocks that unambiguously define the target structure. Using a…
Light-sensitive modification (ruthenium catalysed) of the Belousov-Zhabotinsky medium exhibits various regimes of excitability depending on the levels of illumination. For certain values of illumination the medium switches to a…
Carbon-based caged and heterocyclic compounds tend to have strained molecular structures leading to high heats of formation and energetic behavior. In the current paper, molecular modelling calculations for 10 caged compounds of this type…
In micro- and nano-scale systems, particles can be moved by using an external force like gravity or a magnetic field. In the presence of adhesive particles that can attach to each other, the challenge is to decide whether a shape is…
Molecular dynamics (MD) simulations enable the description of ma- terial properties and processes with atomistic detail by numerically solv- ing the time evolution of every atom in the system. We introduce Poly- merModeler, a…