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

Wrinkling behavior of graphene on substrates with different surface morphologies

The buckling of a single-layer molybdenum disulfide (SLMoS2) sheet can strongly influence its stability and reliability of MoS2-based nanodevices. In the study, the buckling behavior of SLMoS2 sheets on the silica substrate is investigated by theoretical modeling and molecular dynamics simulation. The difference between the suspended and substrate-supported SLMoS2 sheets is compared. The effect of substrate surface morphology, including the groove and periodic surface microstructure substrate, on the buckling behavior is mainly focused. It is found that the critical strain increases significantly compared with the suspended SLMoS2 sheets due to the introduction of the underlying substrate. The evolution of SLMoS2 sheets on substrates with grooves contains two different paths depending on the groove height and the width. Additionally, both the period and effective contact area of the surface microstructure have direct impacts on the critical strain. The finding of buckling behavior of SLMoS2 sheets on substrates should be helpful for the design of MoS2-based flexible electronic devices.

The buckling behavior of single-layer MoS2 sheets on silica substrates

Si/graphene composite was prepared by simply mixing of commercially available nanosize Si and graphene. Electrochemical tests show that the Si/graphene composite maintains a capacity of 1168 mAh g −1 and an average coulombic efficiency of 93% up to 30 cycles. EIS indicates that the Si/graphene composite electrode has less than 50% of the charge-transfer resistance compared with nanosize Si electrode, evidencing the enhanced ionic conductivity of Si/graphene composite. The enhanced cycling stability is attributed to the fact that the Si/graphene composite can accommodate large volume charge of Si and maintain good electronic contact.

Enhanced reversible lithium storage in a nanosize silicon/graphene composite

In this work, molecular dynamics (MD) simulations are performed to create a series of polyethylene terephthalate (PET) substrates with random roughness, and the morphological characteristics and interfacial bonding of graphene on the real rough PET surface are first simulated. The results show that the interfacial mechanical behavior of graphene freely adhered to the PET roughness is influenced by the surface profile. Besides causing the non-conformal contact, the rough surface hinders the propagation of bending waves from the graphene corner regions during the adhesion and weakens their overlap. The increased surface roughness weakens interfacial adhesion and inhibits interfacial sliding, leading to the formation of larger morphological defects such as wrinkles. Furthermore, the measurement of the interfacial adhesion energy of graphene/PET substrate is achieved by the shaft loaded blister test (SLBT), which for the first time is used to simulate the interfacial debonding of graphene on rough PET surfaces. For low surface roughness, interfacial adhesion dominates the debonding behavior and the blister boundary preferentially extends along the interfacial defect area. For high surface roughness, the increasingly serious non-conformal contact makes the blister more likely to instability and enter the stage where normal and shear interactions are coupled. 

Interfacial mechanical properties of graphene on randomly rough PET substrate surface: A molecular dynamics study

Adhesive contacts between graphene sheet (GS) and corrugated substrates made of an ordered array of atomic pillars with variable geometries were investigated by molecular dynamics simulations. Depending on the height and interval distance of the pillars, GS can conformably coat the surface, partially adhere, or remain flat on top of the pillars. The relationship between the geometries of the pillar and the final adhesion configurations of GS was partially established. A critical adsorption energy was determined to achieve stable adsorption configuration of GS on corrugated substrates made of ordered pillar arrays. Besides the geometries of pillars, the effects of initial coating angle of GS were also considered as an important factor that affects the final adsorption configuration. We observed two interesting morphologies of GS, ‘I shape’ and ‘L shape’, which were determined by the initial coating angles.

Interfacial adhesion properties of graphene sheet on nanoscale corrugated surface: a molecular dynamics simulation study

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Interfacial adhesion properties of graphene sheet on nanoscale corrugated surface: a molecular dynamics simulation study