Intelligent fault diagnosis of helical gearboxes with compressive sensing based non-contact measurements.

Helical gearboxes play a critical role in power transmission of industrial applications. They are vulnerable to various faults due to long-term and heavy-duty operating conditions. To improve the safety and reliability of helical gearboxes, it is necessary to monitor their health conditions and diagnose various types of faults.

Understanding ion-ion interactions in bulk and aqueous interfaces using molecular simulations.

In addition to its scientific significance, the distribution of ions in the bulk and at aqueous interfaces is also very important for practical reasons. Providing a quantitative description of the ionic distribution, and describing interactions between ions in different environments, remains a challenge, and is the subject of current debate. In this study, we found that interionic potentials of mean force (PMFs) and interfacial properties are very sensitive to the ion-ion interaction potential models.

Computational study of hydrocarbon adsorption in metal-organic framework Ni2(dhtp).

Enhancing the efficiency of the Rankine cycle, which is utilized for multiple renewable energy sources, requires the use of a working fluid with a high latent heat of vaporization. To further enhance its latent heat, a working fluid can be placed in a metal organic heat carrier (MOHC) with a high heat of adsorption. One such material is Ni\DOBDC, in which linear alkanes have a higher heat of adsorption than cyclic alkanes.

Computational study of ion distributions at the air/liquid methanol interface.

Molecular dynamic simulations with polarizable potentials were performed to systematically investigate the distribution of NaCl, NaBr, NaI, and SrCl(2) at the air/liquid methanol interface. The density profiles indicated that there is no substantial enhancement of anions at the interface for the NaX systems, in contrast to what was observed at the air/aqueous interface. The surfactant-like shape of the larger more polarizable halide anions, which is part of the reason they are driven to air/aqueous interfaces, was compensated by the surfactant nature of methanol itself.

Grand canonical Monte Carlo studies of CO2 and CH4 adsorption in p-tert-butylcalix[4]arene.

Grand Canonical Monte Carlo simulations were performed for single component isotherms of CO(2) and CH(4) in the p-tert-butylcalix[4]arene structure. Comparison with literature data for adsorption used the Peng-Robinson equation of state to map simulated fugacities to experimentally determined pressures. CO(2) binding in the high-pressure structure of TBC4 (TBC4-H) occurs in two distinct waves.

Computational studies of aqueous interfaces of SrCl(2) salt solutions.

The electron density profiles and corresponding surface structures of an aqueous interface of SrCl(2) salt solution were computed by use of molecular dynamics simulations. We used both polarizable and nonpolarizable potential models to describe molecular interactions. The results demonstrate that the polarizable models captured the essential features of the corresponding X-ray reflectivity experimental data while the corresponding nonpolarizable models could not.

Solvation of dimethyl succinate in a sodium hydroxide aqueous solution. A computational study.

Molecular dynamics simulations were carried out to study dimethyl succinate/water/NaOH solutions. The potential of mean force method was used to determine the transport mechanism of a dimethyl succinate (a diester) molecule across the aqueous/vapor interface. The computed number density profiles show a strong propensity for the diester molecules to congregate at the interface, with the solubility of the diester increasing with increasing NaOH concentration.

Computational studies of aqueous interfaces of RbBr salt solutions.

We computed the structure factor and the corresponding x-ray reflectivity of an aqueous interface of RbBr salt solution and used molecular dynamics techniques to compare polarizable and nonpolarizable potential models for molecular interaction. Our computed electron and number density profiles clearly demonstrate that the polarizable Br(-) anions are enhanced at the water/vapor surface while the nonpolarizable Br(-) anions are depleted from it. The observation of Br(-) ions at the interface contradicts a recent interpretation that was based on experimentally measured x-ray reflectivity data.

Computational studies of load-dependent guest dynamics and free energies of inclusion for CO2 in low-density p-tert-butylcalix[4]arene at loadings up to 2:1.

The structure, dynamics, and free energies of absorption of CO(2) by a low-density structure (P4/n) of calixarene p-tert-butylalix[4]arene (TBC4) at loadings up to 2:1 CO(2):TBC4 have been studied by using molecular dynamics simulations with two sources of initial TBC4 structures (TBC4-T and TBC4-U). The CO(2)/TBC4 complex structure is very sensitive to the initial lattice spacing of TBC4. From the computed radial distribution functions of CO(2) molecules, a CO(2) dimer is observed for TBC4-T and a cage-interstitial CO(2) structure is suggested for TBC4-U.

Langevin dynamics for rigid bodies of arbitrary shape.

We present an algorithm for carrying out Langevin dynamics simulations on complex rigid bodies by incorporating the hydrodynamic resistance tensors for arbitrary shapes into an advanced rotational integration scheme. The integrator gives quantitative agreement with both analytic and approximate hydrodynamic theories for a number of model rigid bodies and works well at reproducing the solute dynamical properties (diffusion constants and orientational relaxation times) obtained from explicitly solvated simulations.

Dipolar ordering in the ripple phases of molecular-scale models of lipid membranes.

Symmetric and asymmetric ripple phases have been observed to form in molecular dynamics simulations of a simple molecular-scale lipid model. The lipid model consists of an dipolar head group and an ellipsoidal tail. Within the limits of this model, an explanation for generalized membrane curvature is a simple mismatch in the size of the heads with the width of the molecular bodies.

Spontaneous corrugation of dipolar membranes.

We present a simple model for dipolar elastic membranes that gives lattice-bound point dipoles complete orientational freedom as well as translational freedom along one coordinate (out of the plane of the membrane). There is an additional harmonic term which binds each of the dipoles to the six nearest neighbors on either triangular or distorted lattices. The translational freedom of the dipoles allows triangular lattices to find states that break out of the normal orientational disorder of frustrated configurations and which are stabilized by long-range antiferroelectric ordering.