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

Electrical and Elastic Properties of Individual Single‐Layer Nb 4 C 3 T x MXene Flakes

Carbon coatings are widely used to modify surfaces of materials and improve their tribological properties. In this work, carbon layers were formed on various types of sintered and CVD silicon carbide (SiC) using a novel technique involving a reaction with chlorine and chlorine-hydrogen gas mixtures at 1000 °C. Following the work done on powders and fibers, this method successfully produced adherent coatings on SiC ceramics, which could be grown to thickness above 200 µm. Highly disordered carbon with contributions from nanocrystalline graphite was identified by Raman spectroscopy, x-ray diffraction, and energy dispersive spectroscopy. The kinetics of the chlorination reaction at 1000 °C for different gas mixtures fit to a linear reaction rate equation. Coatings produced in pure Cl2 are graphitic and demonstrate a low hardness (1.8 GPa), Young’s modulus (18 GPa), low wear rate, and a friction coefficient of ∼0.1, which is almost constant for any testing conditions in dry or humid air. Coatings produced in Cl2/H2 mixtures have microhardness up to 50 GPa and Young’s modulus up to 800 GPa. Although the presence of hydrogen had little effect on the Raman spectrum of the carbon layers, its presence changed the structure and permeability of the carbon film.

Carbon coatings produced by high temperature chlorination of silicon carbide ceramics

Graphene-containing flowable electrodes for capacitive energy storage

Materials Science of Carbides, Nitrides and Borides

Two-dimensional transition metal carbides and nitrides, also known as MXenes, represent an attractive class of materials for a multitude of electrochemical and other applications. While single sheets of MXenes have been widely studied theoretically, there have been much fewer studies on layered bulk MXenes, which are more representative of multi- or few-layer MXenes used in actual applications. Herein, we investigate the structural and electronic effects of water intercalation, multiple functional groups and applied potential on layered bulk Ti2C and Mo2C MXenes using density functional theory. The out-of plane lattice parameter, c, was found to vary significantly with the functional group, and is greatly increased upon intercalation of water. Experimental results confirm the change in lattice constant due to addition or removal of intercalated water. Under zero applied potential, both Ti2C and Mo2C were found to be functionalized by one monolayer of O; bare MXenes were never found to be stable, regardles...

Yury Gogotsi

Papers

Electrical and Elastic Properties of Individual Single‐Layer Nb 4 C 3 T x MXene Flakes

Carbon coatings produced by high temperature chlorination of silicon carbide ceramics

Graphene-containing flowable electrodes for capacitive energy storage

Materials Science of Carbides, Nitrides and Borides

Effects of Applied Potential and Water Intercalation on the Surface Chemistry of Ti2C and Mo2C MXenes