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

Occurrence, behavior and effects of nanoparticles in the environment.

Applications of nanotechnology in water and wastewater treatment

New generation adsorbents for water treatment.

Phytotoxicity of nanoparticles: Inhibition of seed germination and root growth

Carbon nanomaterials are novel manufactured materials, having widespread potential applications. Adsorption of hydrophobic organic compounds (HOCs) by carbon nanomaterials may enhance their toxicity and affect the fate, transformation, and transport of HOCs in the environment. In this research, adsorption of naphthalene, phenanthrene, and pyrene onto six carbon nanomaterials, including fullerenes, single-walled carbon nanotubes , and multiwalled carbon nanotubes was investigated, which is the first systematic study on polycyclic aromatic hydrocarbons (PAHs) sorption by various carbon nanomaterials. All adsorption isotherms were nonlinear and were fitted well by the Polanyi−Manes model (PMM). Through both isotherm modeling and constructing “characteristic curve”, Polanyi theory was useful to describe the adsorption process of PAHs by the carbon nanomaterials. The three fitted parameters (Q0, a, and b) of PMM depended on both PAH properties and the nature of carbon nanomaterials. For different PAHs, adsorpt...

Adsorption of polycyclic aromatic hydrocarbons by carbon nanomaterials.

11. Conclusions and Perspectives 6005 12. Acknowledgments 6006 13. References 6006

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Adsorption of Organic Compounds by Carbon Nanomaterials in Aqueous Phase: Polanyi Theory and Its Application

Adsorption of natural organic matter (NOM) on nanoparticles (NPs) is important for evaluating their transport, transfer, and fate in the environment, which will also affect sorption of hydrophobic organic compounds (HOCs) by NPs and thereby potentially alter the toxicity of NPs and the fate, transport, and bioavailability of HOCs in the environment. Therefore, the adsorption behavior of humic acids (HA) by four types of nano-oxides (i.e., TiO2, SiO2, Al2O3, and ZnO) was examined in this study to explore their interaction mechanisms using techniques including Fourier transform infrared (FTIR) spectroscopy and elemental, ζ potential, and surface area analyses. Adsorption of HA was observed on nanosized TiO2, Al2O3, and ZnO but not on nano-SiO2. Furthermore, HA adsorption was pH-dependent. HA adsorption by nano-oxides was mainly induced by electrostatic attraction and ligand exchange between HA and nano-oxide surfaces. Surface hydrophilicity and negative charges of nano-oxides affected their adsorption of HA...

Interactions of humic acid with nanosized inorganic oxides.

Aqueous adsorption of a series of phenols and anilines by a multiwalled carbon nanotube material (MWCNT15), which depends strongly on the solution pH and the number and types of solute groups, was investigated in this study. The pH-dependent adsorption coefficients, Kd, could be predicted by the established models including solute pKa and solution pH values. Phenol or aniline substitution with more groups has higher adsorption affinity, and nitro, chloride, or methyl groups enhanced adsorption in the following order: nitro group > chloride group > methyl group. All adsorption isotherms of nondissociated phenols and anilines are nonlinear and fitted well by the Polanyi-theory based Dubinin−Ashtakhov (DA) model. Linear quantitative relationships combining DA model parameters (E and b) with solute solvatochromic parameters were developed to evaluate the adsorptive behaviors of nondissociated species. For the saturated sorbed capacity, Q0, the logarithmic values of phenols and anilines were relatively constan...

Kun Yang

Papers

Adsorption of polycyclic aromatic hydrocarbons by carbon nanomaterials.

Adsorption of Organic Compounds by Carbon Nanomaterials in Aqueous Phase: Polanyi Theory and Its Application

Interactions of humic acid with nanosized inorganic oxides.

Aqueous adsorption of aniline, phenol, and their substitutes by multi-walled carbon nanotubes.

Desorption of polycyclic aromatic hydrocarbons from carbon nanomaterials in water.