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The self-assembly of polymer grafted nanoparticles is more and more used in the field of functional materials. However, there is still a lack of analysis on the dynamic transformation paths of different self-assembly morphologies, which…
Nanopores -- nanosized holes that can transport ions and molecules -- are very promising devices for genomic screening, in particular DNA sequencing. Both solid-state and biological pores suffer from the drawback, however, that the channel…
Understanding the relationship between the microstructures and overall properties is one of the basic concerns for the material design and applications. As a ubiquitous structural configuration in nature, the folded morphology is also…
Supercapacitors, based on the fast ion transportation, are specialized to provide high power, long stability, and efficient energy storage with highly porous electrode materials. However, their low energy density and specific capacitance…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
We develop a theory of aggregation using statistical mechanical methods. An example of a complicated aggregation system with several levels of structures is peptide/protein self-assembly. The problem of protein aggregation is important for…
Hierarchically nanostructured materials, where disorder is introduced in various length scales (at the atomic scale, the nanoscale, and the mesoscale) is one of the most promising directions to achieve extremely low thermal conductivities…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…
Tailor-made magnetic nanostructures offer a variety of functionalities useful for technological applications. In this work, we explore the possibilities of realizing Fe nanostructures at the interfaces of 2D graphene and h-BN by ab initio…
Graphene has been studied in detail due to its mechanical, electrical, and thermal properties. It is well documented that the introduction of dopants or defects in the lattice can be used to tune material properties for a specific…
Nanoporous membranes based on two dimensional materials are predicted to provide highly selective gas transport in combination with extreme permeability. Here we investigate membranes made from multilayer graphdiyne, a graphene-like crystal…
Ubiquitous graphene is a stricly 2D material representing an ideal adsorbing platform due to its large specific surface area as well as its mechanical strength and resistance to both thermal and chemical stresses. However, graphene as a…
Transitions between different conformational states are ubiquitous in proteins, being involved in signaling, catalysis and other fundamental activities in cells. However, modeling those processes is extremely difficult, due to the need of…
We demonstrate spatial mapping of the local and nano-scale structure of thin film objects using spatially resolved PDF analysis of synchrotron x-ray diffraction data. This is demonstrated in a lab-on-chip combinatorial array of sample spots…
Graphene possesses unique features that make it attractive for nanotechnology. Functional devices often require combination of several materials with specific functions, and graphene-polymer composites are one of them. Herein, we report on…
A nano-stitching method is proposed and investigated to modify graphene bilayers. Based this method, four types of low energy carbon allotropes, "wormhole graphene" allotropoes, are obtained and their structures, stabilities and electronic…
We use a free energy functional theory to elucidate general properties of heterogeneously ordering, fast folding proteins, and we test our conclusions with lattice simulations. We find that both structural and energetic heterogeneity can…
Nanofabrication research pursues the miniaturization of patterned feature size. In the current state of the art, micron scale areas can be patterned with features down to ~ 30 nm pitch using electron beam lithography. Our work demonstrates…
The paper presents a geometrical model for protein secondary structure analysis which uses only the positions of the $C_{\alpha}$-atoms. We construct a space curve connecting these positions by piecewise polynomial interpolation and…
Graphene is of increasing interest for optoelectronic applications exploiting light detection, light emission and light modulation. Intrinsically light matter interaction in graphene is of a broadband type. However by integrating graphene…