We describe experiments and computer simulations of molecular deposition on a substrate in which the molecules (substituted adenine derivatives) self-assemble into ordered structures. The resulting structures depend strongly ...

Model chains are studied via Monte Carlo simulations which are deposited with a fixed flux on a substrate. They may represent, e.g., stiff lipophilic chains with an head group and tail groups mimicking the alkyl chain. ...

A recently proposed hierarchical triple-scale simulation methodology (Behbahani et al., Macromolecules, 2021,54, 2740–2762) is applied to cis-1,4 polyisoprene melts of a broad range of molecular weights, from oligomers to ...

Cyclic loading on granular packings and amorphous media leads to a transition from reversible elastic behavior to an irreversible plasticity. In the present study, we investigate the effect of oscillatory shear on ...

Liquid crystals have emerged as potential candidates for next-generation lubricants due to their tendency to exhibit long-range ordering. Here, we construct a full atomistic model of 4-cyano-4-hexylbiphenyl (6CB) nematic ...

The influence of cyclic loading and glass stability on structural relaxation and yielding transition in amorphous alloys was investigated using molecular dynamics simulations. We considered a binary mixture cooled deep ...

One of the challenges of self-assembling finite-sized colloidal aggregates with a sought morphology is the necessity of precisely sorting the position of the colloids at the microscopic scale to avoid the formation of ...

The process of structural relaxation in disordered solids subjected to repeated tension-compression loading is studied using molecular dynamics simulations. The binary glass is prepared by rapid cooling well below the glass ...

Much work has studied effective interactions between micron-sized particles carrying linkers forming reversible, interparticle linkages. These studies allowed understanding the equilibrium properties of colloids interacting ...

The rheological properties of polymer composites depend on the interfacial interactions between solid fillers and a polymer fluid. In highly coarse-grained (hCG) models, where one coarse-grained segment represents multiple ...