Molecular dynamics simulation of mechanical properties of carbon nanotube reinforced cellulose.

Cellulose, hemicellulose, and lignin are the major chemical components in wood paper. Various types of wet and dry strength additives are used to enhance the optical and mechanical properties of recycled paper. One of the possible materials is the carbon nanotube. In order to explore the probability of the use of carbon nanotubes as reinforcing materials and to understand how carbon nanotubes affect the mechanical properties of paper, a single-walled carbon nanotube is inserted into a [Formula: see text] cellulose nanocrystal, and its mechanical properties are studied by using energy minimization and molecular dynamics (MD) simulations. During simulations, the crystals are stretched in the axial direction at a constant speed, and stress and strain are computed and recorded at the atomic level. Our results indicate that carbon nanotube can significantly enhance the mechanical properties of paper.

Simulation of swimming of a flexible filament using the generalized lattice-spring lattice-Boltzmann method.

A generalized lattice-spring lattice-Boltzmann model (GLLM) is introduced by adding a three-body force in the traditional lattice-spring model. This method is able to deal with bending deformation of flexible biological bodies in fluids. The interactions between elastic solids and fluid are treated with the immersed boundary-lattice Boltzmann method. GLLM is validated by comparing the present results with the existing theoretical and simulation results. As an application of GLLM, swimming of flagellum in fluid is simulated and propulsive force as a function of driven frequency and fluid structures at various Reynolds numbers 0.15-5.1 are presented in this paper.

Direct simulations of flexible cylindrical fiber suspensions in finite Reynolds number flows.

Direct simulations of flexible cylindrical fiber suspensions in a finite Reynolds number flow are reported. The simulation method is based on a lattice Boltzmann equation and a flexible fiber model. A slender solid body is discretized into a chain of cylindrical segments contacting each other at the their ends through ball and socket joints that allow adjacent segments to rotate around the joints in three dimensional space. A constraint force is imposed at each joint. In general, motion and rotational matrices of each segment are functions of constraint forces. It is necessary to linearize the rotational matrices in forces and torques so that constraint forces could be solved using joint contacting conditions. Therefore, quaternion parameters as well as rotational matrix could be expanded in a power series of the length of time step up to a second order. A half leapfrog algorithm D. Fincham, [CCP5 Quarterly, 2, 6 (1981)] is modified to ensure the ball and socket joint conditions to be satisfied at each time step. The validation of the present flexible fiber method is tested by using a rigid particle method. It is shown that the computational results are consistent with the existing experimental and theoretical results at finite Reynolds number flows. With the present method, nonlinear inertial interactions between fluid and flexible filaments can be naturally studied. A few applications are included.