Similar to a carbon nanotube fabricated from a graphene sheet, a black phosphorus nanotube (BPNT) can also be theoretically produced by curling rectangular single-layer black phosphorus (SLBP). In the present study, the effect of the thermal vibration of atoms on the failure of a BPNT is investigated using molecular dynamics simulations. Two types of double-shell BPNTs obtained by curling the SLBP along its armchair/pucker and zigzag directions respectively are involved in simulation. At finite temperature, a bond on the outer shell of the tube is under tension due to both the curvature of the tube and the serious thermal vibration of the atoms. As the length of a bond with such elongation approaches its critical value, i.e. 0.279 nm, or the smallest distance between two nonbonding phosphorus atoms is over 0.389 nm caused by a great variation of the bond angle, the tube fails quickly. The critical stable states of either an armchair or a zigzag BPNT at finite temperature are calculated and compared. To achieve a stable BPNT with high robustness, the tube should have a higher radius or should work at a lower temperature. Only when the BPNT has structural stability does it have the potential application as a nanowire in a future nano electro-mechanical system.

The physical properties—including density, glass transition temperature (T_g), and tensile properties—of polybutadiene (PB), polystyrene (PS) and poly (styrene-butadiene-styrene: SBS) block copolymer were predicted by using atomistic molecular dynamics (MD) simulation. At 100 K, for PB and SBS under uniaxial tension with strain rate $\dot{\mathsf{\epsilon }}$ = 10¹⁰ s⁻¹ and 10⁹ s⁻¹, their stress–strain curves had four features, i.e., elastic, yield, softening, and strain hardening. At 300 K, the tensile curves of the three polymers with strain rates between 10⁸ s⁻¹ and 10¹⁰ s⁻¹ exhibited strain hardening following elastic regime. The values of Young’s moduli of the copolymers were independent of strain rate. The plastic modulus of PS was independent of strain rate, but the Young’s moduli of PB and SBS depended on strain rate under the same conditions. After extrapolating the Young’s moduli of PB and SBS at strain rates of 0.01–1 s⁻¹ by the linearized Eyring-like model, the predicted results by MD simulations were in accordance well with experimental results, which demonstrate that MD results are feasible for design of new materials.

Experiments have shown that graphene origami (GORI) can be formed by compressing a folio graphene ribbon. In this study, the GORI is introduced to a rotary nanomotor built from a double-walled carbon nanotube. By placing several cantilevered GORI around the long inner tube (rotor) of the nanomotor with their tips toward the rotor, the nonbonding interaction between the tips and the rotor becomes strong when their distance is less than 1 nm. Rotationally symmetrical layout of the GORI tends to induce nonzero unidirectional torque on the rotor. Thereout, the rotor is accelerated to rotate until a stable rotational frequency (SRF) is reached on the condition that the stators (short outer tubes) applying equal but opposite torque on the rotor. The molecular-dynamics simulation approach is adopted to verify the procedure of the proposed rotary nanomotor. Conclusions are drawn for fabrication of the present rotary nanomotor.