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Low-energy structures of a hybrid system consisting of a polymer and an attractive nanowire substrate as well as the thermodynamics of the adsorption transition are studied by means of Monte Carlo computer simulations. Depending on…
The hygro-mechanical behavior of a hierarchical cellular material, i.e. growth rings of softwood is investigated using a two-scale micro-mechanics model based on a computational homogenization technique. The lower scale considers the…
Nanogranular material systems are promising for a variety of applications in research and development. Their physical properties are often determined by grain sizes, shapes, mutual distances and by the chemistry of the embedding matrix With…
In tissue engineering, we seek to address comprehensive tissue repair and regeneration needs. Aligned nanofibers have emerged as powerful and versatile tools, attributable to their structural and biochemical congruence with the natural…
Neural tissue engineering holds incredible potential to restore functional capabilities to damaged neural tissue. It was hypothesized that patterned and functionalized nanofiber scaffolds could control neurite direction and enhance neurite…
The synthesis, physical, photocatalytic, and antibacterial properties of MgO and graphene nanoplatelets (GNPs) nanocomposites are reported. The crystallinity, phase, morphology, chemical bonding, and vibrational modes of prepared…
Inspired by Nature, molecular communications (MC), i.e., use of molecules to encode, transmit and receive information, stands as the most promising communication paradigm to realize nanonetworks. Even though there has been extensive…
Functionality of living cells is inherently linked to subunits with dimensions on the nanoscale. In case of osteoblasts the cell surface plays a particularly important role for adhesion and spreading which are crucial properties with regard…
We review the development of ultrafast electron nanocrystallography as a method for investigating structural dynamics for nanoscale materials and interfaces. Its sensitivity and resolution are demonstrated in the studies of surface melting…
The properties of polymeric nanofibers can be tailored and enhanced by properly managing the structure of the polymeric molecules at the nanoscale. Although electrospun polymer fibers are increasingly exploited in many technological…
Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic resolution, but their femtosecond time…
In this work, a coarse-grained (CG) model of carbon nanotube (CNT) reinforced polymer matrix composites is developed. A distinguishing feature of the CG model is the ability to capture interactions between polymer chains and nanotubes. The…
The most popular and universally predictive protein simulation models employ all-atom molecular dynamics (MD), but they come at extreme computational cost. The development of a universal, computationally efficient coarse-grained (CG) model…
The rational design of molecules with desired properties is a long-standing challenge in chemistry. Generative neural networks have emerged as a powerful approach to sample novel molecules from a learned distribution. Here, we propose a…
This research paper investigates new and first insights into the magnetic and magnetocaloric properties of one-dimensional (1D) cobalt ferrite CoFe2O4 (CFO) nanofibers elaborated by sol gel based electrospinning technique, particularly…
A sacrificial film of polystyrene nanoparticles was utilized to introduce nano-cavities in mesoporous metal oxide layers. This enabled the growth of larger perovskite crystals inside the oxide scaffold with significantly suppressed…
The oxidation and corrosion of metals are fundamental problems in materials science and technology that have been studied using a large variety of experimental and computational techniques. Here we review some of the recent studies that…
A generalized understanding of protein dynamics is an unsolved scientific problem, the solution of which is critical to the interpretation of the structure-function relationships that govern essential biological processes. Here, we approach…
Atom-light interactions in nano-scale systems hold great promise for novel technologies based on integrated emitters and optical modes. We present the design architecture, construction method, and characterization of an all-glass…
Graphene (GR) remarkable mechanical and electrical properties - such as its Young's modulus, low mass per unit area, natural atomic flatness and electrical conductance - would make it an ideal material for micro and nanoelectromechanical…