There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1（PfPMP1）与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用，在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员，通过启动转录不同的var基因变异体为抗原变异提供了分子基础。

疟原虫var基因转换速率变化导致抗原变异[英]／Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A

We report a method to form multifunctional polymer coatings through simple dip-coating of objects in an aqueous solution of dopamine. Inspired by the composition of adhesive proteins in mussels, we used dopamine self-polymerization to form thin, surface-adherent polydopamine films onto a wide range of inorganic and organic materials, including noble metals, oxides, polymers, semiconductors, and ceramics. Secondary reactions can be used to create a variety of ad-layers, including self-assembled monolayers through deposition of long-chain molecular building blocks, metal films by electroless metallization, and bioinert and bioactive surfaces via grafting of macromolecules.

/pdf/mussel-inspired-surface-chemistry-for-multifunctional-1noq7vcby7.pdf

Mussel-Inspired Surface Chemistry for Multifunctional Coatings

Li-ion battery materials: present and future

The band gap properties of graphene quantum dots (GQDs) arise from quantum confinement effects and differ from those in semimetallic graphene sheets. Tailoring the size of the band gap and understanding the band gap tuning mechanism are essential for the applications of GQDs in opto-electronics. In this study, we observe that the photoluminescence (PL) of the GQDs shifts due to charge transfers between functional groups and GQDs. GQDs that are functionalized with amine groups and are 1–3 layers thick and less than 5 nm in diameter were successfully fabricated using a two-step cutting process from graphene oxides (GOs). The functionalized GQDs exhibit a redshift of PL emission (ca. 30 nm) compared to the unfunctionalized GQDs. Furthermore, the PL emissions of the GQDs and the amine-functionalized GQDs were also shifted by changes in the pH due to the protonation or deprotonation of the functional groups. The PL shifts resulted from charge transfers between the functional groups and GQDs, which can tune the...

Tuning the photoluminescence of graphene quantum dots through the charge transfer effect of functional groups.

We developed a simple approach to combine broad classes of dissimilar materials into heterogeneously integrated electronic systems with two- or three-dimensional layouts. The process begins with the synthesis of different semiconductor nanomaterials, such as single-walled carbon nanotubes and single-crystal micro- and nanoscale wires and ribbons of gallium nitride, silicon, and gallium arsenide on separate substrates. Repeated application of an additive, transfer printing process that uses soft stamps with these substrates as donors, followed by device and interconnect formation, yields high-performance heterogeneously integrated electronics that incorporate any combination of semiconductor nanomaterials on rigid or flexible device substrates. This versatile methodology can produce a wide range of unusual electronic systems that would be impossible to achieve with other techniques.

https://science.sciencemag.org/content/sci/314/5806/1754.full.pdf

Heterogeneous Three-Dimensional Electronics by Use of Printed Semiconductor Nanomaterials

Micro- and nanopatterning techniques for organic electronic and optoelectronic systems.

Homogeneous distribution of graphene flakes in a polymer matrix, still preserving intrinsic material properties, is key to successful composite applications. A novel approach is presented to disperse non-oxidized graphene flakes with non-covalent functionalization of 1-pyrenebutyric acid and to fabricate nanocomposites with outstanding thermal conductivity (∼1.53 W/mK) and mechanical properties (∼1.03 GPa).

Enhanced thermal conductivity of epoxy-graphene composites by using non-oxidized graphene flakes with non-covalent functionalization.

RGO flakes are homogeneously dispersed in a Cu matrix through a molecular-level mixing process. This novel fabrication process prevents the agglomeration of the RGO and enhances adhesion between the RGO and the Cu. The yield strength of the 2.5 vol% RGO/Cu nanocomposite is 1.8 times higher than that of pure Cu. The strengthening mechanism of the RGO is investigated by a double cantilever beam test using the graphene/Cu model structure.

Seokwoo Jeon

Papers

Tuning the photoluminescence of graphene quantum dots through the charge transfer effect of functional groups.

Heterogeneous Three-Dimensional Electronics by Use of Printed Semiconductor Nanomaterials

Micro- and nanopatterning techniques for organic electronic and optoelectronic systems.

Enhanced thermal conductivity of epoxy-graphene composites by using non-oxidized graphene flakes with non-covalent functionalization.

Enhanced Mechanical Properties of Graphene/Copper Nanocomposites Using a Molecular-Level Mixing Process