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In this work we seek to examine the nature of collisional energy transfer between HCl and Au(111) for nonreactive scattering events that sample geometries near the transition state for dissociative adsorption by varying both the vibrational and translation ...
A particle-based numerical manifold method (PNMM) is developed to investigate rock fracturing behavior under dynamic loading. The basic idea of PNMM is to represent the microstructure of rock with a group of particles and to simulate the macroscopic behavi ...
This paper investigates the vibration behavior of micro-resonators based on the strain gradient theory, a non-classical continuum theory capable of capturing the size effect appearing in micro-scale structures. The micro-resonator is modeled as a clamped-c ...
On-the-fly excited state molecular dynamics is a valuable method for studying non-equilibrium processes in excited states and is beginning to emerge as a mature approach much like its ground state counterparts. In contrast to quantum wavepacket dynamics me ...
Using the backstepping approach we recover the null controllability for the heat equations with variable coefficients in space in one dimension and prove that these equations can be stabilized in finite time by means of periodic time-varying feedback laws. ...
The ability to perform first-principles calculations of electronic and vibrational properties of two-dimensional heterostructures in a field-effect setup is crucial for the understanding and design of next-generation devices. We present here an implementat ...
In this study, a double volute centrifugal pump with relative low efficiency and high vibration is redesigned to improve the efficiency and reduce the unsteady radial forces with the aid of unsteady computational fluid dynamics (CFD) analysis. The concept ...
The aim of the study was to quantify the vibrations occurring at the lower limbs and the trunk during alpine ski racing. Four European Cup level athletes skied each three runs on a typical giant slalom course. For each turn, power spectral density (PSD) of ...
We review several methods for computing kinetic isotope effects in chemical reactions including semiclassical and quantum instanton theory. These methods describe both the quantization of vibrational modes as well as tunneling and are applied to the ⋅H + H ...
A water bell forms when a fluid jet impacts upon a target and separates into a two-dimensional sheet. Depending on the angle of separation from the target, the sheet can curve into a variety of different geometries. We show analytically that harmonic pertu ...