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

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

/pdf/quantum-espresso-a-modular-and-open-source-software-project-4t6vlupbeh.pdf

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

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

Production of doubled haploid population derived from the microspore culture of rapeseed (Brassica napus L.) F1 generation and analysis of fatty acid composition

A series of novel MnxFey@SiO2 (x,y = 1–20%) nanocomposites were synthesized for the first time via the sol-gel/combustion method with different content of precursors (Mn and Fe acetate salts). The effect of precursor content and ratio on physicochemical properties were observed by various characterization methods. Moreover, Rhodamine B (RhB) was chosen as the target pollutant to test the performance of these nanocomposites under a photocatalytic Fenton-like reaction. The results showed that the nanocomposite morphology improved by increasing Fe and Mn content. In this study, interesting behavior was observed in BET results which were different from the fact that increasing metal content can decrease the surface area. This study revealed that one metal could be more critical in controlling the properties than another. Moreover, the precursor ratio appears to have a more tangible effect on the surface area than the effect of precursor content. Among all synthesized nanocomposites, Mn1Fe5@SiO2 showed the highest surface area of 654.95 m2/g. At optimum batch conditions (temp = 25 °C, catalyst dosage = 1 g L−1, H2O2 = 75 mmolL−1, and initial RhB concentration = 50 mg L−1), complete removal (simultaneous adsorption/degradation) occurred using Mn1Fe5@SiO2 at neutral pH. This study showed that the designed nanomaterial could be used as a dual functional adsorbent/photocatalyst in different environmental applications.

https://www.mdpi.com/2079-4991/12/23/4108/pdf?version=1669273395

A Novel Metal-Containing Mesoporous Silica Composite for the Decolorization of Rhodamine B: Effect of Metal Content on Structure and Performance

Bimetallic solutions play a vital role in the growth and functionality of copper trimesate (Cu-BTC) metal–organic frameworks (MOFs). The effect of Ag+, Ca2+, Mn2+, Co2+, and Zn2+ on the growth of Cu-BTC was studied by fabricating M-Cu-BTC MOFs at room temperature using bimetallic M-Cu solutions. While Ag+ in the MOF had a rod-like morphology and surface properties, divalent cations deteriorated it. Moreover, unconventional Cu+ presence in the MOF formed a new building unit, which was confirmed in all the MOFs. Apart from Ag and Mn, no other MOF showed any presence of secondary cations in the structure. While Ag-Cu-BTC showed an improved H2S uptake capacity, other M-Cu-BTC MOFs had superior organic pollutant adsorption behavior. Thus, we have demonstrated that the physicochemical properties of Cu-BTC could be modified by growing it in bimetallic solutions.

/pdf/role-of-bimetallic-solutions-in-the-growth-and-functionality-h5kusncm.pdf

Role of Bimetallic Solutions in the Growth and Functionality of Cu-BTC Metal–Organic Framework

Graphene: Van der Waals Epitaxial Double Heterostructure: InAs/Single‐Layer Graphene/InAs (Adv. Mater. 47/2013)

Semiconductor nanopyramids (NPs) provide advantages in the development of novel functional optoelectronic devices due to their unique size-dependent properties. Here we demonstrate a new method for the fabrication of selectively self-assembled single-crystalline GaN NPs on the m-plane of periodically strained GaN/InGaN multiquantum disks embedded in the middle of GaN nanorods. The GaN NPs, which have ~100 nm diameters and heights, are observed by scanning electron microscopy and their crystalline structure is confirmed by high-resolution transmission electron microscopy. Experimental analysis directly reveals the strain distribution along the growth direction of the NPs. Cathodoluminescence measurements on a single NP show that its emission energy redshifts compared with that of bulk GaN, corroborating the results showing the formation of tensile strain in the NP. Observations of the uniform distribution and localization of these NPs show the possibility of further tuning their size and density by controlling periodically strained nanorod surfaces.

https://iopscience.iop.org/article/10.1088/0957-4484/23/40/405602/pdf

Kwang S. Kim

Papers

Production of doubled haploid population derived from the microspore culture of rapeseed (Brassica napus L.) F1 generation and analysis of fatty acid composition

A Novel Metal-Containing Mesoporous Silica Composite for the Decolorization of Rhodamine B: Effect of Metal Content on Structure and Performance

Role of Bimetallic Solutions in the Growth and Functionality of Cu-BTC Metal–Organic Framework

Graphene: Van der Waals Epitaxial Double Heterostructure: InAs/Single‐Layer Graphene/InAs (Adv. Mater. 47/2013)

Selective self-assembly and characterization of GaN nanopyramids on m-plane InGaN/GaN quantum disks.