Related papers: A Framework for a High Throughput Screening Method…
Conventionally, high-throughput computational materials searches start from an input set of bulk compounds extracted from material databases, and this set is screened for candidate materials for specific applications. In contrast, many…
Precise control over the flow behavior of liquids is a critical problem and is demanding for multifaceted applications. Introducing surface-engineered nanoparticles into the liquid can tune the flow behavior. However, the extent of…
Mesoscale simulations of woven composites using parameterized analytical geometries offer a way to connect constituent material properties and their geometric arrangement to effective composite properties and performance. However, the…
Fundamental understanding of the effect of microscopic parameters on the dynamics of probe particles in different complex environments has wide implications. Examples include diffusion of proteins in the biological hydrogels, porous media,…
Molecular dynamics simulations have a prominent role in biophysics and drug discovery due to the atomistic information they provide on the structure, energetics and dynamics of biomolecules. Specialized software packages are required to…
The formation of biomolecular materials via dynamical interfacial processes such as self-assembly and fusion, for diverse compositions and external conditions, can be efficiently probed using ensemble Molecular Dynamics. However, this…
Microplastics (MPs) are ubiquitous in all ecosystems, affecting wildlife and, ultimately, human health. The complexity of natural samples plus the unspecificity of their treatments to isolate polymers renders the characterization of…
Designing alloys for additive manufacturing (AM) presents significant opportunities. Still, the chemical composition and processing conditions required for printability (ie., their suitability for fabrication via AM) are challenging to…
We present results of temperature dependent measurements of dynamics of micellar nanoparticle - polymer composites of fixed volume fraction and variable polymer chain grafting density. For nanoparticles with lower grafting density we…
Surface roughness significantly modifies the liquid film thickness entrained when dip coating a solid surface, particularly at low coating velocity. Using a homogenization approach, we present a predictive model for determining the liquid…
Laminated glass achieves improved post-critical response through the composite effect of stiff glass layers and more compliant polymer films, manifested in progressive layer failure by multiple localized cracks. As a result, laminated glass…
Fiber-reinforced soft biological tissues are typically modeled as hyperelastic, anisotropic, and nearly incompressible materials. To enforce incompressibility a multiplicative split of the deformation gradient into a volumetric and an…
As an essential attribute of organic compounds, polarity has a profound influence on many molecular properties such as solubility and phase transition temperature. Thin layer chromatography (TLC) represents a commonly used technique for…
Glass composition screening is essential for advancing new glass materials, yet the inherent complexity of multicomponent systems presents significant challenges. Current supervised learning methods for this task rely heavily on large…
Photonic integrated circuits offer a compact and stable platform for generating, manipulating, and detecting light. They are instrumental for classical and quantum applications. Imperfections stemming from fabrication constraints,…
Texture-based studies and designs have been in focus recently. Whisker-based multidimensional surface texture data is missing in the literature. This data is critical for robotics and machine perception algorithms in the classification and…
Differential shrinkage in particulate quasi-brittle materials causes microcracking which reduces durability in these materials by increasing their mass transport properties. A hydro-mechanical three-dimensional periodic network approach was…
Machine-Learning Interatomic Potentials (MLIPs) have surged in popularity due to their promise of expanding the spatiotemporal scales possible for simulating molecules with high fidelity. The accuracy of any MLIP is dependent on the data…
Correlations between electrical and thermal conduction in polymer composites are blurred due to the complex contribution of charge and heat carriers at the nanoscale junctions of filler particles. Conflicting reports on the lack or…
It has recently been proposed that the miscibility of nanoparticles with a polymer matrix can be controlled by grafting polymer chains to the nanoparticle surface. As a first step to study this situation, we have used molecular dynamics…