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Molecular simulations of the forced unfolding and refolding of biomolecules or molecular complexes allow to gain important kinetic, structural and thermodynamic information about the folding process and the underlying energy landscape. In…
We present a general approach to the computational design of nanostructured chemical sensors. The scheme is based on identification and calculation of microscopic descriptors (design parameters) which are used as input to a thermodynamic…
The laws of thermodynamics are usually formulated under the assumption of infinitely large environments. While this idealization facilitates theoretical treatments, real physical systems are always finite and their interaction range is…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…
Control of physical behaviors of nematic colloids and colloidal crystals has been demonstrated by tuning particle shape, topology, chirality and surface charging. However, the capability of altering physical behaviors of such soft matter…
Long ranged electrostatic interactions are time consuming to calculate in molecular dynamics and Monte-Carlo simulations. We introduce an algorithmic framework for simulating charged particles which modifies the dynamics so as to allow…
The prevalent paradigm in robot learning attempts to generalize across environments, embodiments, and tasks with language prompts at runtime. A fundamental tension limits this approach: language is often too abstract to guide the concrete…
The creation of synthetic systems that emulate the defining properties of living matter, such as motility, gradient-sensing, signalling and replication, is a grand challenge of biomimetics. Such imitations of life crucially contain active…
Estimating the heat loads on re-entry vehicles is a crucial part of preparing for atmospheric re-entry manoeuvres. Re-entry flows at high altitudes are in the rarefied regime and are governed by high enthalpies and thermodynamic…
In most of the cases, the experimental study of Nanotechnology involves high cost for Laboratory set-up and the experimentation processes were also slow. So, one cannot rely on experimental nanotechnology alone. As such, the Computer-Based…
We present an electron tomography method that allows for the identification of hundreds of electrocatalyst nanoparticles with one-to-one correspondence before and after electrochemical aging. This method allows us to track, in…
Oxide-water interfaces govern a wide range of physical and chemical processes fundamental to many fields like catalysis, geochemistry, corrosion, electrochemistry, and sensor technology. Near solid oxide surfaces, water behaves differently…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
In this work, we describe the first modular, and programmable platform capable of transmitting a text message using chemical signalling -- a method also known as molecular communication. This form of communication is attractive for…
The growing demand for software developers and the increasing development complexity have emphasized the need for support in software engineering projects. This is especially relevant in light of advancements in artificial intelligence,…
We consider requirements for cyber-physical systems represented in constrained natural language. We present novel automated techniques for aiding in the development of these requirements so that they are consistent and can withstand…
Correlating the microstructure of an energy conversion device to its performance is often a complex exercise, notably in solid oxide fuel cell (SOFC) research. SOFCs combine multiple materials and interfaces that evolve in time due to high…
Alloy nanocatalysts have found broad applications ranging from fuel cells to catalytic converters and hydrogenation reactions. Despite extensive studies, identifying the active sites of nanocatalysts remains a major challenge due to the…