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

Mechanisms of metal sorption by biochars: Biochar characteristics and modifications

Development of Biochar-Based Functional Materials: Toward a Sustainable Platform Carbon Material

Recent advancements in supercapacitor technology

Adsorption of heavy metals on conventional and nanostructured materials for wastewater treatment purposes: A review

Microcystin pollution of the environment is a prevalent problem that has gained considerable attention in sustainable development. Photocatalytic degradation is one of the most efficient ways to address this environmental issue. In this study, a porous C3N5 carbon nitride nanosheet (NCN) with high photocatalytic activity was prepared using 3-amino-1,2,4-triazole as the raw material by a simple and environmentally friendly stepwise pyrolysis technique. The morphology, microstructure, chemical composition, and optoelectronic properties of the materials were analyzed by characterization (SEM, TEM, XRD, FI-IR, XPS, UV–vis, PL, Etc.). The specific surface area and charge mobility of NCN were both increased by the porous structure. The specific surface area of NCN was 4.95 times greater than that of CN-650, and it has a narrower band gap and a broader visible absorption range. The degradation rate of microcystin-LR by NCN, driven by visible light, reached 99.99% at 45 min, and the degradation kinetic constant was 9.09 times that of its precursor. Singlet oxygen (1O2) plays the most crucial role in the photocatalytic degradation of MC-LR by NCN. In addition, possible degradation pathways were sought by studying the intermediates of the MC-LR photodegradation process. The NCN photocatalysts developed in this work provide a wide range of possibilities for photocatalyst design and the mechanistic analysis of photocatalytic degradation of microcystins. 

Preparation of porous C3N5 nanosheets by temperature modulation: Visible-light induced degradation characteristics and mechanism of microcystin-LR

Glioblastoma is among the most malignant tumors in the central nervous system and characterized by strong invasion and poor prognosis. Fibronectin type III domain-containing 4 (FNDC4) plays various important roles in the human body, including participating in cellular metabolism and inflammatory responses to cardiovascular diseases, influencing immune cells, and exerting anti-inflammatory effects; however, the role of FNDC4 in glioblastoma has not been reported.In this study, bioinformatics databases, including TCGA, CGGA, GTEx, and TIMER, were used to analyze the differential expression of FNDC4 genes and cell survival, in addition to investigating its relationship with immune cell infiltration. Additionally, we overexpressed FNDC4 in glioblastoma cell lines U87 and U251 by lentiviral transfection and detected changes in proliferation, cell cycle progression, and apoptosis. Following collection of monocytes from the peripheral blood of healthy individuals and transformation into M0 macrophages, we performed flow cytometry to detect the polarizing effect of exogenous FNDC4, as well as the effect of FNDC4-overexpressing glioblastoma cells on macrophage polarization in a co-culture system.We identified that significantly higher FNDC4 expression in glioblastoma tissue relative to normal brain tissue was associated with worse prognosis. Moreover, we found that FNDC4 overexpression in U87 and U251 cells resulted in increased proliferation and affected the S phase of tumor cells, whereas cell apoptosis remained unchanged. Furthermore, exogenous FNDC4 inhibited the M1 polarization of M0 macrophages without affecting M2 polarization; this was also observed in glioblastoma cells overexpressing FNDC4.FNDC4 expression is elevated in glioblastoma, closely associated with poor prognosis, and promoted the proliferation of glioblastoma cells, affected the S phase of tumor cells while inhibiting macrophage polarization. 

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Xiaofei Tan

Papers

Preparation of porous C3N5 nanosheets by temperature modulation: Visible-light induced degradation characteristics and mechanism of microcystin-LR

Correlation of the prognostic value of FNDC4 in glioblastoma with macrophage polarization

Coupled carbon structure and iron species for multiple periodate-based oxidation reaction