Related papers: A Comprehensive Computational Framework for Materi…

Ion-conducting solid electrolytes are widely used for a variety of purposes. Therefore, designing highly ion-conductive materials is in strongly demand. Because of advancement in computers and enhancement of computational codes, theoretical…

We present ideas aimed at bringing revolutionary changes on architectures and buildings of tomorrow by radically advancing the technology for the building material concrete and hence building components. We propose that by using…

Molecular-scale materials with bistable behavior and tunable properties are increasingly relevant for next-generation nanoscale electronic devices. Helical foldamers are promising candidates, but their structural and mechanical properties…

We present a multi-scale computational framework suitable for designing solid lubricant interfaces fully in silico. The approach is based on stochastic thermodynamics founded on the classical thermally activated two-dimensional…

Advanced engineering materials design involves the exploration of massive multidimensional feature spaces, the correlation of materials properties and the processing parameters derived from disparate sources. The search for alternative…

Polymer matrix composites exhibit remarkable lightweight and high strength properties that make them attractive for aerospace applications. Constituents' materials such as advanced polymers and fibers or fillers with their hierarchical…

Rational design of compounds with specific properties requires conceptual understanding and fast evaluation of molecular properties throughout chemical compound space (CCS) -- the huge set of all potentially stable molecules. Recent…

Multivariate (MTV) porous materials exhibit unique structural complexities based on diverse spatial arrangements of multiple building block combinations. These materials possess potential synergistic functionalities that exceed the sum of…

As we approach the physical limits of CMOS technology, advances in materials science and nanotechnology are making available a variety of unconventional computing substrates that can potentially replace top-down-designed silicon-based…

In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio…

In this talk I discuss the general question of the portability of Molecular Dynamics codes for diffusive systems on parallel computers of the APE family. The intrinsic single precision arithmetics of the today available APE platforms does…

Molecular-scale computation is crucial for smart materials and nanoscale devices, yet creating single-molecule systems capable of complex computations remains challenging. We present a theoretical framework for a single-molecule computer…

Model Predictive Control (MPC) is a computationally demanding control technique that allows dealing with multiple-input and multiple-output systems, while handling constraints in a systematic way. The necessity of solving an optimization…

We combine advanced image reconstruction techniques from computed X-ray micro tomography (XCT) with state-of-the-art discrete element method simulations (DEM) to study granular materials. This "virtual-laboratory" platform allows us to…

The dynamic nature of proteins, influenced by ligand interactions, is essential for comprehending protein function and progressing drug discovery. Traditional structure-based drug design (SBDD) approaches typically target binding sites with…

We introduce CODS (Computational Optimization in Design Space), a theoretical model that frames computational design as a constrained optimization problem over a structured, multi-dimensional design space. Unlike existing methods that rely…

Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming…

Here, we present the concept of an open virtual prototyping framework for maritime systems and operations that enables its users to develop re-usable component or subsystem models, and combine them in full-system simulations for…

We present a highly efficient molecular dynamics scheme for calculating the concentration depth profile of dopants in ion irradiated materials. The scheme incorporates several methods for reducing the computational overhead, plus a rare…

Computer-aided design for synthetic biology promises to accelerate the rational and robust engineering of biological systems; it requires both detailed and quantitative mathematical and experimental models of the processes to (re)design,…