The dissipative vibrational dynamics of a symmetric triatomic ABA molecule is extensively studied in a series of three papers. The momentum-dependent rotor model is used to describe the dynamical behavior of an ABA molecule with a single 1:1 nonlinear resonant coupling. Four characteristic modes, including symmetric normal modes, asymmetric normal modes, local modes, and quasi-local modes, are ...

it seems that the general applicability of the quantum theory of atoms in molecules (qtaim) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. fordemonstrating the generality of bonding schemes in qta im, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...

the interaction of dopamine and cysteine for formation of 5-s-cysteinyldopamine are investigated at thehartree-fock level theory. the structural and vibrational properties of 5-s-cysteinyldopamine are studiedat level of hf/6-31g*.interaction energy ( ae) is calculated -771.6923 kcal/mol rotational energy andthermodynamic parameters around two bond have been determined using hf/3-21g. changes of...

quasicrystals are a group of materials with the quasi-periodic structure, and since their discovery in 1980 their specially interesting physical properties have attracted the attention of many researchers. the lack of translational periodicity makes the numerical calculations of their physical properties much more difficult than the crystalline solids. in this work we present a detailed numeric...

Neutron powder diffraction and inelastic neutron scattering measurements were performed on crystalline tetracene, a molecular semiconductor of triclinic crystal structure that adopts a herringbone layered motif, as a function of pressure up to 358 MPa. In combination with theoretical and simulated computations, these measurements permit detailed characterization of the structural and vibrationa...

Modern ab initio and multiscale methods enable the simulation of vibrational properties of very large molecules. Within the harmonic approximation, the traditional generation of the spectra based on the force field diagonalization can become inefficient due to the excessive demands on computer time and memory. The present study proposes to avoid completely the matrix diagonalization with a dire...

The main aim of this research is to determine the best material for manufacturing of steering knuckle in order to reduce the weight using aluminum alloy and Metal Matrix Composite (MMC). To achieve this purpose, the Modal test has been performed to study vibrational behavior of steering knuckle. CAD Model has been prepared by using coordinate measuring machine (CMM). Finally, the Finite Element...

The tuned liquid column damper (TLCD) having a uniform cross-sectional tube of U-shaped, occupied with liquid is used as a vibrational response mitigation device. The tuned liquid column ball damper (TLCBD) is a modified TLCD, where, an immovable orifice, positioned at the middle part of the horizontal portion, is replaced by a metal ball. Different studies on the unconstrained optimization per...

The use of amine scrubbers to trap carbon dioxide from flue gas streams is one of the most promising avenues for atmospheric carbon dioxide reduction. However, modifications are necessary to efficiently scale these scrubbers for use in fossil fuel plants. Current advances in tailoring amines for CO2 capture involve improvements of bulk kinetic and thermodynamic parameters, with little considera...

We simulate the dynamic and temperature depen dent behavior of two di erent Micro Electro Mechanical Systems MEMS by utilizing recently developed par allel codes which enable a coupling of length scales The novel techniques used in this simulation accurately model the behavior of the mechanical components of MEMS down to the atomic scale by combining the power of an atomistic simulation with th...