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

1. Introduction 20642. Synthesis of Magnetic Nanoparticles 20662.1. Classical Synthesis by Coprecipitation 20662.2. Reactions in Constrained Environments 20682.3. Hydrothermal and High-TemperatureReactions20692.4. Sol-Gel Reactions 20702.5. Polyol Methods 20712.6. Flow Injection Syntheses 20712.7. Electrochemical Methods 20712.8. Aerosol/Vapor Methods 20712.9. Sonolysis 20723. Stabilization of Magnetic Particles 20723.1. Monomeric Stabilizers 20723.1.1. Carboxylates 20733.1.2. Phosphates 20733.2. Inorganic Materials 20733.2.1. Silica 20733.2.2. Gold 20743.3. Polymer Stabilizers 20743.3.1. Dextran 20743.3.2. Polyethylene Glycol (PEG) 20753.3.3. Polyvinyl Alcohol (PVA) 20753.3.4. Alginate 20753.3.5. Chitosan 20753.3.6. Other Polymers 20753.4. Other Strategies for Stabilization 20764. Methods of Vectorization of the Particles 20765. Structural and Physicochemical Characterization 20785.1. Size, Polydispersity, Shape, and SurfaceCharacterization20795.2. Structure of Ferro- or FerrimagneticNanoparticles20805.2.1. Ferro- and Ferrimagnetic Nanoparticles 20805.3. Use of Nanoparticles as Contrast Agents forMRI20825.3.1. High Anisotropy Model 20845.3.2. Small Crystal and Low Anisotropy EnergyLimit20855.3.3. Practical Interests of Magnetic NuclearRelaxation for the Characterization ofSuperparamagnetic Colloid20855.3.4. Relaxation of Agglomerated Systems 20856. Applications 20866.1. MRI: Cellular Labeling, Molecular Imaging(Inﬂammation, Apoptose, etc.)20866.2.

Magnetic Iron Oxide Nanoparticles: Synthesis, Stabilization, Vectorization, Physicochemical Characterizations, and Biological Applications

High-temperature solution phase reaction of iron(III) acetylacetonate, Fe(acac)3, with 1,2-hexadecanediol in the presence of oleic acid and oleylamine leads to monodisperse magnetite (Fe3O4) nanoparticles. Similarly, reaction of Fe(acac)3 and Co(acac)2 or Mn(acac)2 with the same diol results in monodisperse CoFe2O4 or MnFe2O4 nanoparticles. Particle diameter can be tuned from 3 to 20 nm by varying reaction conditions or by seed-mediated growth. The as-synthesized iron oxide nanoparticles have a cubic spinel structure as characterized by HRTEM, SAED, and XRD. Further, Fe3O4 can be oxidized to Fe2O3, as evidenced by XRD, NEXAFS spectroscopy, and SQUID magnetometry. The hydrophobic nanoparticles can be transformed into hydrophilic ones by adding bipolar surfactants, and aqueous nanoparticle dispersion is readily made. These iron oxide nanoparticles and their dispersions in various media have great potential in magnetic nanodevice and biomagnetic applications.

Monodisperse MFe2O4 (M = Fe, Co, Mn) Nanoparticles

The recent literature concerning the magnetocaloric effect (MCE) has been reviewed. The MCE properties have been compiled and correlations have been made comparing the behaviours of the different families of magnetic materials which exhibit large or unusual MCE values. These families include: the lanthanide (R) Laves phases (RM2, where M = Al, Co and Ni), Gd5(Si1−xGex)4 ,M n(As1−xSbx), MnFe(P1−xAsx), La(Fe13−xSix) and their hydrides and the manganites (R1−xMxMnO3, where R = lanthanide and M = Ca, Sr and Ba). The potential for use of these materials in magnetic refrigeration is discussed, including a comparison with Gd as a near room temperature active magnetic regenerator material. (Some figures in this article are in colour only in the electronic version)

https://iopscience.iop.org/article/10.1088/0034-4885/68/6/R04/pdf

Recent developments in magnetocaloric materials

In this chapter, we will restrict our attention to the ferrites and a few other closely related materials. The great interest in ferrites stems from their unique combination of a spontaneous magnetization and a high electrical resistivity. The observed magnetization results from the difference in the magnetizations of two non-equivalent sub-lattices of the magnetic ions in the crystal structure. Materials of this type should strictly be designated as “ferrimagnetic” and in some respects are more closely related to anti-ferromagnetic substances than they are to ferromagnetics in which the magnetization results from the parallel alignment of all the magnetic moments present. We shall not adhere to this special nomenclature except to emphasize effects, which are due to the existence of the sub-lattices.

Ferromagnetic materials

$\ensuremath{\gamma}\ensuremath{-}{\mathrm{Fe}}_{2}{\mathrm{O}}_{3}$ magnetic nanoparticles, with a very high surface to volume ratio, exhibit both strong exchange anisotropy and magnetic training effect. At the same time high field irreversibility in $M\left(H\right)$ curves and zero field cooled--field cooled (ZFC-FC) processes has also been detected. A low temperature spin-glass-like transition is evidenced at ${T}_{F}\ensuremath{\approx}42\mathrm{K}$ with strong irreversibility even at $H\phantom{\rule{0ex}{0ex}}=\phantom{\rule{0ex}{0ex}}55\mathrm{kOe}$. ${T}_{F}\left(H\right)$ evolves following the well known de Almeida--Thouless line $\ensuremath{\delta}{T}_{F}\ensuremath{\propto}{H}^{2/3}$. The thermal dependence of the exchange anisotropy field ${H}_{E}$ is described by the random-field model of exchange anisotropy. In the framework of this theory, a surface spin-glass layer about 0.6 nm thick is determined.

Low Temperature Surface Spin-Glass Transition in γ - Fe 2 O 3 Nanoparticles

Structural and magnetic properties of γ-Fe2O3 have been studied in isometric nanoparticles ranging from 3 to 14 nm with a narrow particle size distribution. Cation vacancy order is observed for particles larger than 5 nm in diameter giving rise to a cubic superstructure, while for the smallest particles these vacancies are disordered. All magnetic properties measured showed a strong dependence on the average crystallite size. For the ordered samples, saturation magnetization was found to decrease linearly with decreasing crystallite size due to a surface spin canting effect. However, a stronger decrease was observed in the disordered samples, suggesting that also an internal spin canting (cation vacancy order−disorder) has to be taken into account to explain the magnetic properties of nanoparticles. The room-temperature coercive field decreases with decreasing crystallite size; however at low temperatures, the coercivity increases as the size decreases, reaching values larger than 3000 Oe. A model to expl...

Surface and Internal Spin Canting in γ-Fe2O3 Nanoparticles

The amplitude $\ensuremath{\Delta}\ensuremath{\rho}(T,H)/\ensuremath{\rho}$ and temperature ${T}_{M}$, where the colossal magnetoresistance (CMR) response of ${L}_{1\ensuremath{-}x}{\mathrm{Ca}}_{x}{\mathrm{MnO}}_{3}$ manganites are maximum, are found to be controlled by the radius of the lanthanide $({L}^{3+})$ which modifies the bending of the Mn-O-Mn bond. Increasing the bond distortion lowers ${T}_{M}$ and enhances $\ensuremath{\Delta}\ensuremath{\rho}(T,H)/\ensuremath{\rho}$. Enhanced CMR arises from (1) a shift to lower temperatures of ${T}_{M}$, (2) a reduced mobility of the doping holes, and (3) an increase of the coupling between itinerant and localized electrons. The resistivity $\ensuremath{\rho}\left(H\right)$ follows an $\ensuremath{\approx}{\mathrm{BM}}^{2}\left(H\right)$ law and the parameter $B$ is also tuned by the Mn-O-Mn bond angle. The narrowing of the electronic bandwidth is the fundamental parameter controlling the observed CMR.

Colossal magnetoresistance of ferromagnetic manganites: Structural tuning and mechanisms.

The role of the synthesis conditions on the cationic Fe/Mo ordering in Sr2FeMoO6 double perovskite is addressed. It is shown that this ordering can be controlled and varied systematically. The Fe/Mo ordering has a profound impact on the saturation magnetization of the material. Using the appropriate synthesis protocol a value of 3.7 μB has been obtained. Mossbauer analysis reveals the existence of two distinguishable Fe sites and a charge density at the Fem+ ions significantly larger than 3d5 suggesting a Fe contribution to the spin-down conduction band. The implications of these findings for the synthesis of Sr2FeMoO6 having optimal magnetoresistance response are discussed.

Cationic ordering control of magnetization in Sr2FeMoO6 double perovskite

The low-field (LFMR) and high field (HFMR) magnetoresistance response of ceramic ${\mathrm{La}}_{2/3}{\mathrm{Sr}}_{1/3}{\mathrm{MnO}}_{3}$ (LSMO) samples having grain sizes diameters \ensuremath{\emptyset} ranging from 10 \ensuremath{\mu}m to 20 nm have been investigated. A limiting LFMR of about \ensuremath{\approx}30% is obtained for the \ensuremath{\emptyset} \ensuremath{\approx}0.5 \ensuremath{\mu}m but no larger values are obtained by further reduction of the grain size down to the nanometric range. On the contrary, the HFMR progressively rises when reducing the grain size. Magnetic and transport measurements suggest that HFMR originates from the existence of a noncollinear surface layer, having a thickness t that increases when reducing \ensuremath{\emptyset}. We have disclosed a clear relationship between the thickness, the intergranular resistance, and the height of the surface energy barrier. In addition, we show that in samples with submicronic grains, there is an intergranular Coulomb gap.

Benjamín Martínez

Papers

Low Temperature Surface Spin-Glass Transition in γ - Fe 2 O 3 Nanoparticles

Surface and Internal Spin Canting in γ-Fe2O3 Nanoparticles

Colossal magnetoresistance of ferromagnetic manganites: Structural tuning and mechanisms.

Cationic ordering control of magnetization in Sr2FeMoO6 double perovskite

High-field magnetoresistance at interfaces in manganese perovskites