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

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

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

Electrochemical capacitors, also called supercapacitors, store energy using either ion adsorption (electrochemical double layer capacitors) or fast surface redox reactions (pseudo-capacitors). They can complement or replace batteries in electrical energy storage and harvesting applications, when high power delivery or uptake is needed. A notable improvement in performance has been achieved through recent advances in understanding charge storage mechanisms and the development of advanced nanostructured materials. The discovery that ion desolvation occurs in pores smaller than the solvated ions has led to higher capacitance for electrochemical double layer capacitors using carbon electrodes with subnanometre pores, and opened the door to designing high-energy density devices using a variety of electrolytes. Combination of pseudo-capacitive nanomaterials, including oxides, nitrides and polymers, with the latest generation of nanostructured lithium electrodes has brought the energy density of electrochemical capacitors closer to that of batteries. The use of carbon nanotubes has further advanced micro-electrochemical capacitors, enabling flexible and adaptable devices to be made. Mathematical modelling and simulation will be the key to success in designing tomorrow's high-energy and high-power devices.

https://hal.archives-ouvertes.fr/hal-02417326/document

Materials for electrochemical capacitors

Oxidized 2D titanium carbide MXene

The dynamic response—as caused by different means of thermal stimulation or pressurization—of aqueous liquid attoliter volumes contained inside carbon nanotubes is investigated theoretically and experimentally. The experiments indicate an energetically driven mechanism responsible for the dynamic multiphase fluid behavior visualized in real time with high spatial resolution using electron microscopy. The theoretical model is formulated using a continuum approach, which combines temperature-dependent mass diffusion with intermolecular interactions in the fluid bulk, as well as in the vicinity of the carbon walls. Intermolecular forces are modeled by Lennard-Jones potentials. Several one-dimensional and axisymmetric cases are considered. These include situations which physically represent liquid volume pinchoff, jetting, or fluid relocation due to thermal stimulation by a steady or modulated electron beam, as well as liquid precipitation (condensation) from vapor due to overcooling or pressurization. Comparisons between theoretical predictions and experimental data demonstrate the ability of the model to describe the characteristic trends observed in the experiments.

Theoretical and experimental investigation of aqueous liquids contained in carbon nanotubes

MXenes – The fastest growing materials family in the two-dimensional world

Titanium dioxide (TiO 2 ) has received much attention as a photocatalyst, specifically in applications that require a mechanically robust thin film TiO 2 is particularly useful because it does not absorb visible light, making it well suited for coatings on glass Photocatalytic activity of TiO 2 films is strongly dependent on the substrate and it has been well established that sodium diffusion from glass has a negative effect on this activity While the prevention of sodium poisoning is possible through the use of a precoating, this requires an additional coating and/or calcination step Other remedies, such as acid treatment of the glass surface, are also time consuming Therefore, it is a more attractive option to negate the effects of sodium diffusion without a separate processing step In this paper, we examined the effects of silver, cobalt, copper, gallium, molybdenum, and tantalum doping on the prevention of sodium poisoning of sol-gel TiO 2 films by comparing the photocatalytic activities on glass and SiO 2 precoated glass While sodium poisoning degraded the photocatalytic activity of undoped TiO 2 films by 70%, it was only 10% for Mo- and Ta-doped TiO 2 films Molybdenum was superior to other dopants in terms of photocatalytic activity, both in the presence of sodium and in a sodium-free environment

Preventing Sodium Poisoning of Photocatalytic TiO2 Films on Glass by Metal Doping

We describe several unusual forms of natural graphite from an alkaline pegmatite that cross-cuts rischorrite in the Hackman Valley, Khibiny Massif, Kola Peninsula, Russia. The graphite occurs macroscopically in two forms: as spherical aggregates up to 2 cm in diameter of friable, radially aligned fibers ~20 μm in cross section, and as fine-grained surface coatings in cavities covering aegirine, strontian fluorapatite and K-feldspar. Optical microscopy and field emission scanning electron microscopy (FESEM) show that the fibers are actually hollow channels whose walls are composed of tabular crystals of graphite greatly elongate in the direction of the fiber axis and with their basal planes oriented parallel to the channel walls. Inside and among the channels occur rolled graphitic structures (RGS): scrolls, tubes, and cones up to 2 μm in diameter and up to 15 μm in length. The fine-grained graphite coatings on the surfaces of cavities, on the other hand, consist almost solely of micro- and nanoscale RGS. The largest of the RGS are hollow scrolls, with the c axis predominantly perpendicular to the scroll axis. These are usually cigar-shaped but can also be more tubular. Conical RGS occur at the micro- and nanoscales. The nanoscale cones tend not to be hollow and may have a cone–helix structure. Transmission electron microscopy (TEM), Raman spectroscopy, and FESEM indicate that the RGS are composed of well-ordered graphitic layers but are commonly coated by amorphous carbon. The morphologies and paragenesis of these unusual graphite forms suggest a possible hydrothermal origin.

Yury Gogotsi

Papers

Oxidized 2D titanium carbide MXene

Theoretical and experimental investigation of aqueous liquids contained in carbon nanotubes

MXenes – The fastest growing materials family in the two-dimensional world

Preventing Sodium Poisoning of Photocatalytic TiO2 Films on Glass by Metal Doping

Micro- and nanoscale graphite cones and tubes from hackman valley, kola peninsula, russia