A simple predictor of interface orientation of mesogenic fluids and its implications for organic semiconductors

From classical molecular dynamics simulations, we identify a simple and general predictor of molecular orientation at solid and vapour interfaces of isotropic fluids of anisotropic particles based on their shape and interaction anisotropy. For a wide variety of inter-particle interactions, temperatures, and substrate types within the range of typical organic semiconductors and their processing conditions, we find remarkable universal scaling of the orientation at the interface with the free energy calculated from pair interactions between close-packed nearest neighbours and an empirically derived universal relationship between the entropy and the shape anisotropy and bulk volume fraction of the fluid particles. The face-on orientation of fluid particles at the solid interface is generally predicted to be the equilibrium structure, although the alignment can be controlled by tuning the particle shape and substrate type, while changing the strength of fluid--fluid interactions is likely to play a less effective role. At the vapour interface, only the side-on structure is predicted, and conditions for which the face-on structure may be preferred, such as low temperature, low interaction anisotropy, or low shape anisotropy, are likely to result in little orientation preference (due to the low anisotropy) or be associated with a phase transition to an anisotropic bulk phase for systems with interactions in the range of typical organic semiconductors. Based on these results, we propose a set of guidelines for the rational design and processing of organic semiconductors to achieve a target orientation at a solid or vapour interface.

An Improved Dynamic Boundary Condition in SPH Method

Dynamic boundary condition (DBC) has been widely used in SPH method. However, in certain situations, it was found that a few fluid particles could break through the boundary or were not reflected specularly. Of course, these phenomena are unphysical. To improve the performance of DBC, an improved dynamic boundary condition (IDBC) was presented in this paper. To prevent fluid particles from breaking through the boundary, the repulsive force of boundary particles was enhanced by expanding the equation of state into a higher order. To deal with the asymmetry of DBC, a rectangular support domain attached to boundary particles and a corresponding correction factor are proposed. The results of three test cases showed that the performance of IDBC was satisfied.

Microstructure of the fluid particles around the rigid body at the shear-thickening state toward understanding of the fluid mechanics

We studied the shear-thickening behavior of systems containing rigid spherical bodies immersed in smaller particles using non-equilibrium molecular dynamics simulations. We generated shear-thickening states through particle mass modulation of the systems. From the microstructures, i.e., two-dimensional pair distribution functions, we found anisotropic structures resulting from shear thickening, that are explained by the difference between the velocities of rigid bodies and fluid particles. The increasing viscosity in our system originated from collisions between fluid particles and rigid bodies. The lubrication forces defined in macroscale physics are then briefly discussed.

Commonly available but highly effective protection against SARS-CoV-2 during gastrointestinal endoscopies

Background and aims SARS-CoV-2 is a worldwide serious health problem. The aim of this study was to demonstrate the number of potentially infectious particles present during endoscopic procedures and find effective tools to eliminate the risks of SARS-CoV-2 infection while performing them. Methods An experimental model which focused on aerosol problematics was made in a specialized laboratory. This model simulated conditions present during endoscopic procedures and monitored the formation of potentially infectious fluid particles from the patient’s body, which pass through the endoscope and are then released into the environment. For this reason, we designed and tested a prototype of a protective cover for the endoscope’s control body to prevent the release and spread of these fluid particles from its working channel. We performed measurements with and without the protective cover of the endoscope’s control body. Results It was found that liquid coming through the working channel of the endoscope with forceps or other instruments inside generates droplets with a diameter in the range of 0.1–1.1 mm and an initial velocity of up to 0.9 m/s. The average number of particles per measurement per whole measured area without a protective cover on the endoscope control body was 51.1; with this protective cover on, the measurement was 0.0, p<0.0001. Conclusions Our measurements proved that fluid particles are released from the working channel of an endoscope when forceps are inserted. A special protective cover for the endoscope control body, made out of breathable material (surgical cap) and designed by our team, was found to eliminate this release of potentially infectious fluid particles.

Development of a Simulation System for Estimating the Impact Force of Tsunami Drift Using the Explicit MPS Method

When a large-scale tsunami occurs, structures in the coastal area will be destroyed by the impact of tsunami drifts. In the design of tsunami evacuation facilities and petroleum complexes, it is necessary to estimate the impact force of tsunami drift, which varies in size, shape and mass. Although some design equations have been proposed to estimate the impact force of tsunami drift, the impact force varies depending on various conditions such as the draft of the tsunami drifts, the attitude of the collision, the condition of the surrounding flow field, and the rigidity of the structure, etc. No reasonable design equation has been developed yet to meet all these conditions. Therefore, it is necessary to estimate the impact force of tsunami drift by water tank experiments and numerical simulations. In order to simulate the impact of a tsunami drift on a structure by numerical simulation, it is necessary to solve the coupling of fluid, floating object and structure. In this study, we have developed a simulation system that can simulate the impact force of a tsunami drift with the MPS method, which is a kind of particle method. This simulation system introduces an explicit method for pressure calculation, which allows for relatively large scale numerical calculations. In addition, the system is able to reproduce the deformation of structures as an elastic body due to the impact of tsunami drift. In particular, we have introduced an analytical method that allows us to set the computational time step that satisfy the CFL conditions for elastic and fluid particles, respectively, for stable simulation even when there is a large difference between the velocity of fluid particles and the velocity of structural particles caused by elastic waves. As a result of the comparison of the impact force on the cantilevered beam of the tsunami drift with the simulation and the water tank test, the deformation of the structure at the time of impact was reproduced with more than 90% accuracy.