Numerical investigation of rod-airfoil interaction noise reduction using cylindrical collars.

Noise reduction by collars applied to rod-airfoil was studied numerically. The flow field and acoustic far-field are predicted using a large eddy simulation and the Ffowcs Williams and Hawking acoustic analogy. The present numerical method is first validated by existing experimental and numerical results for the baseline case.

MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation.

Importance-sampling algorithms leaning on the definition of a model reaction coordinate (RC) are widely employed to probe processes relevant to chemistry and biology alike, spanning time scales not amenable to common, brute-force molecular dynamics (MD) simulations. In practice, the model RC often consists of a handful of collective variables (CVs) chosen on the basis of chemical intuition. However, constructing manually a low-dimensional RC model to describe an intricate geometrical transformation for the purpose of free-energy calculations and analyses remains a daunting challenge due to the inherent complexity of the conformational transitions at play.

Insights into directional movement in molecular machines from free-energy calculations.

A rotaxane composed of a symmetrical axle containing three binding stations and a cone-like macrocycle containing two secondary amines has been investigated at the atomic level. At high pH, the macrocycle binds to the intermediate di(quaternary ammonium) site, while at low pH, the protonated macrocycle selectively moves along the axle to one of the two symmetrical phenyl triazole binding sites facing its upper rim, but does not shuttle backward. The determined free-energy profile characterizing the translocation of the macrocycle indicates that the selected binding site is energetically more favorable than the one facing the lower rim of the macrocycle and the free-energy barrier against translocation to the former site is lower than to the latter one, rationalizing the directional movement.

Influence of tube geometry on the performance of standing-wave acoustic resonators.

A general and simple calculation method is presented to investigate the effects of tube shape on the resonant frequency and performance of a resonator. First, the resonant frequency of a variable cross-section resonator is modeled using a transfer matrix. Then, the amplification ratio of the pressure amplitude (ARPA), defined as the ratio of the pressure amplitude at the small end to that at the large end of the resonator, is used to evaluate its performance.