To investigate scale effects on the shear strength and mesoscale load-bearing structure of coarse-grained soil, four specimen groups with maximum particle sizes of 10, 20, 40, and 60 mm were tested in large-scale direct-shear tests under normal stres...
Diamond nanothreads (DNTs) represent a promising class of one-dimensional carbon nanomaterials for next-generation structural applications. However, exploring their mesoscale collective properties remains computationally prohibitive via all-atomistic...
This study investigates the initial stage of the thermo-mechanical crystallization behavior for uni- and biaxially stretched polyethylene. The models are based on a mesoscale molecular dynamics approach. We take constraints that occur in real-life po...
Polyacrylonitrile (PAN) is widely used as a raw material for the production of high-modulus carbon fibers, the internal structure of which is directly affected by the spinning of the precursor. Although PAN fibers have been studied for a long time, t...
Highly varying process conditions drive polymers into nonequilibrium molecular conformations. This has direct implications for the resulting structural and mechanical properties. This study rigorously investigated processing-property relations from a...
The melting behavior of alkanes plays a critical role in a wide field of applications. While experimental studies have established the occurrence of premelting phenomena in both short- and long-chain alkanes, molecular-level insights remain limited....
In this study, we investigate the thermo-mechanical relaxation and crystallization behavior of polyethylene using mesoscale molecular dynamics simulations. Our models specifically mimic constraints that occur in real-life polymer processing: After st...
Polymer composites and nanocomposites have become indispensable in aerospace, automotive, energy, electronics, soft robotics, and biomedical applications due to their high specific stiffness, strength, and manufacturability with highly tailorable mul...
The physiological properties of biological soft matter are the product of collective interactions, which span many time and length scales. Recent computational modeling efforts have helped illuminate experiments that characterize the ways in which pr...
A multiscale molecular dynamics simulation study has been carried out in order to provide in-depth information on the adsorption of hemoglobin, myoglobin, and trypsin over citrate-capped AuNPs of 15 nm diameter. In particular, determinants for single...
A large number of low-resolution models have been proposed in the last decades to reduce the computational cost of molecular dynamics simulations for bio-nano systems, such as those involving the interactions of proteins with functionalized nanoparti...
When flowing through the blood stream, drug carriers such as nanoparticles encounter hundreds of plasma proteins, forming a protein layer on the nanoparticle surface, known as the “protein corona”. Since the protein corona influences the...
Recent advances in molecular dynamics simulation methodologies and computational power have allowed accurate predictions of dendrimer size, shape, and interactions with bilayers and polyelectrolytes with modest computational effort. Atomistic and coa...
This review covers the scope of multiscale computational fluid dynamics (CFD), laying the framework for studying hydrodynamics with and without chemical reactions in single and multiple phases regarded as continuum fluids. The molecular, coarse-grain...
Bulk heterojunction (BHJ) active layers in organic photovoltaics (OPVs) are nanostructured composites in which electron-donating and electron-accepting semiconductors form interpenetrating phases for exciton dissociation and charge transport. The pow...
In laser crack repair processes, laser parameters have significant influence on repair quality. Improper combination of laser process parameters may result in defects—such as porosity, ablation, and coarse grain size—in remelted zones. A...
Surface segregation of the low molecular weight component of a polymeric mixture is a ubiquitous phenomenon that leads to degradation of industrial formulations. We report a simultaneous phase separation and surface migration phenomena in oligomer&nd...
Elucidating amyloid formation inside biomolecular condensates requires models that resolve (i) local, chemistry specific contacts controlling β registry and (ii) mesoscale phase behavior and cluster coalescence on microsecond timescales—capabilities...