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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…
Discrete mesoscale network models, in which explicitly modeled polymer chains are replaced by implicit pairwise potentials, are capable of predicting the macroscale mechanical response of polymeric materials such as elastomers and gels,…
Soft tissues - such as ligaments and tendons - primarily consist of solid (collagen, predominantly) and liquid phases. Understanding the interaction between such components and how they change under physiological loading sets the basis for…
Protein folding, peptide aggregation and crystallization, as well as adsorption of molecules on soft or solid substrates have an essential feature in common: In all these processes, structure formation is guided by a collective, cooperative…
Direct numerical simulations of mechanical metamaterials are prohibitively expensive due to the separation of scales between the lattice and the macrostructural size. Hence, multiscale continuum analysis plays a pivotal role in the…
We study time-harmonic Maxwell's equations in meta-materials that use either perfect conductors or high-contrast materials. Based on known effective equations for perfectly conducting inclusions, we calculate the transmission and reflection…
The usefulness of semi-analytical thermal models for predicting the connection between process, microstructure and properties in powder bed fusion has been well illustrated in recent years. Such an approach provides the promise of accuracy…
Accurately predicting friction in sliding interfaces that contain third body wear particles is critical for engineering applications such as sliding movement in pistons, bearings, or metal forming. We present a hierarchical multiscale…
Heterogeneities in the cell membrane due to coexisting lipid phases have been conjectured to play a major functional role in cell signaling and membrane trafficking. Thereby the material properties of multiphase systems, such as the line…
In this paper, we exploit a large suite of {\enzo} cosmological magneto-hydrodynamical simulations adopting uniform mesh resolution, to investigate the properties of cosmic filaments under different baryonic physics and magnetogenesis…
Metasurfaces are arrays of subwavelength meta-atoms that shape waves in a compact and planar form factor. Analysis and design of metasurfaces require methods for modeling their interactions with waves. Conventional modeling techniques…
Understanding the thermal properties of two-dimensional (2D) materials and devices is essential for thermal management of 2D applications. Here we perform molecular dynamics simulations to evaluate both the specific heat of $MoS_{2}$ as…
In this contribution, we present a new Materials Knowledge System framework for microstructure-sensitive predictions of effective stress--strain responses in composite materials. The model is developed for composites with a wide range of…
Flexible piezoelectric devices made of polymeric materials are widely used for micro- and nano-electro-mechanical systems. In particular, numerous recent applications concern energy harvesting. Due to the importance of computational…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
While the properties of materials at microscopic scales are well described by fundamental quantum mechanical equations and electronic structure theories, the emergent behavior of mesoscopic or macroscopic composites is no longer governed…
Polymer composite materials require softening to reduce their glass transition temperature and improve processability. To this end, plasticizers, which are small organic molecules, are added to the polymer matrix. The miscibility of these…
This study investigates the influence of fiber spatial distribution on the transverse mechanical properties of unidirectionally reinforced continuous-fiber composites. A Swelling & Random Migration algorithm was employed to generate…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
Finite element analysis has been used successfully to estimate the effective properties of many types of composites. The prediction of effective elastic moduli of polymer-bonded explosives provides a new challenge. These particulate…