• Interaction and multiscale mechanics
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• 제6권4호
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• pp.395-409
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• 2013

Molecular dynamics (MD) systems are highly nonlinear and nonlocal, and the conventional model order reduction methods are ineffective for MD systems. The RBF-POD method (Lee and Chen, 2013) employed a radial basis function (RBF) approximated potential energies and inter-atomic forces of MD systems under the framework of the proper orthogonal decomposition (POD) method for the reduced-order modeling of MD systems. In this work, we focus on the numerical procedures of the RBF-POD method and demonstrate how to apply this approach to the modeling of ds-DNA molecules under stretching and bending conditions.

• International Journal of Concrete Structures and Materials
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• 제4권1호
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• pp.37-43
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• 2010

Theoretical models based on modern interpretations of the morphology and interactions of cement hydration products are developed for prediction of the mechanical properties of hydrated cement paste (hcp). The models are based on the emerging nanostructural vision of calcium silicate hydrate (C-S-H) morphology, and account for the intermolecular interactions between nano-scale calcium C-S-H particles. The models also incorporate the effects of capillary porosity and microcracking within hydrated cement paste. The intrinsic modulus of elasticity and tensile strength of hydrated cement paste are determined based on intermolecular interactions between C-S-H nano-particles. Modeling of fracture toughness indicates that frictional pull-out of the micro-scale calcium hydroxide (CH) platelets makes major contributions to the fracture energy of hcp. A tensile strength model was developed for hcp based on the linear elastic fracture mechanics theories. The predicted theoretical models are in reasonable agreements with empirical models developed based on the experimental performance of hcp.

• Tribology and Lubricants
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• 제15권3호
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• pp.248-256
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• 1999

Many tribological components in automobile engine undergo high load and sliding speed with thin film thickness. The lubrication characteristics of the components are regarded as ether hydrodynamic lubrication or boundary lubrication, whereas in a working cycle they actually have both characteristics. Many modem engine lubricants have various additives for better performance which make boundary film formation even under hydrodynamic lubrication regime. Conventional Reynolds equation with the viewpoints of continuum mechanics concerns only bulk viscosity of lubricant, which means that its simulation does not give insights on boundary lubrication characteristics. However, many additives of modern engine lubricant provide mixed modes of boundary lubrication characteristics and hydrodynamic lubrication. Especially, high molecular weight polymeric viscosity index improvers form boundary film on the solid surface and cause non-Newtonian fluid effect of shear thinning. This study has performed the investigation about journal bearing system with the mixed concepts of boundary lubrication and hydrodynamic lubrication which happen concurrently in many engine components under the condition of viscosity index improver added.

• 대한기계학회논문집A
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• 제32권3호
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• pp.250-257
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• 2008

We calculate the variation of the surface stresses according to uniaxial and biaxial strains in face-centered cubic (FCC) metals. In our study, three mainly observed free surfaces of seven representative FCC metals are considered. Employed method is molecular mechanics, in which the interaction of atoms is described by empirical interatomic potentials. As uniaxial strain increases to tensile direction, the surface stresses on {100} and {110} free surfaces decrease monotonously, while those on {111} surface increase. These tendencies are the same regardless of the species of metals and interatomic potentials employed. However, when the system is under biaxial strain, surface stresses change different according to the surface directions, the species of metals, and even interatomic potentials. On {100} and {111} surfaces, heavy metals (Pt, Au) show the opposite variation to light metals (Ni, Cu). In the cases of Pd and Ag, the surface stresses reveal the opposite tendency, depending on interatomic potentials used.

• Coupled systems mechanics
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• 제6권2호
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• pp.207-227
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• 2017

In this paper Timoshenko beam theory is employed to investigate the vibration characteristics of functionally graded carbon nanotube-reinforced composite (FG-CNTRC) Beams with a stiff core in thermal environment. The material characteristic of carbon nanotubes (CNT) are supposed to change in the thickness direction in a functionally graded form. They can also be calculated through a micromechanical model where the CNT efficiency parameter is determined by matching the elastic modulus of CNTRCs calculated from the rule of mixture with those gained from the molecular dynamics simulations. The differential transform method (DTM) which is established upon the Taylor series expansion is one of the effective mathematical techniques employed to the differential governing equations of sandwich beams. Effects of carbon nanotube volume fraction, slenderness ratio, core-to-face sheet thickness ratio, different thermal environment and various boundary conditions on the free vibration characteristics of FG-CNTRC sandwich beams are studied. It is observed that vibration response of FG-CNTRC sandwich beams is prominently influenced by these parameters.

• Interaction and multiscale mechanics
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• 제1권4호
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• pp.411-422
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• 2008

Atomistic simulation of nanoindentation with spherical indenters was carried out to study dislocation structures, mean contact pressure, and nanohardness of Au and Al thin films. Slip vectors and atomic stresses were used to characterize the dislocation processes. Two different characteristics were found in the induced dislocation structures: wide-spread slip activities in Al, and confined and intact structures in Au. For both samples, the mean contact pressure varied significantly during the early stages of indentation but reached a steady value soon after the first apparent load drop. This indicates that the nanohardness of Al and Au is not affected by the indentation depth for spherical indenters, even at the atomistic scale.

• 약학회지
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• 제41권3호
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• pp.298-304
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• 1997

Molecular mechanics and conformation search methods were carried oyt to investigate the relationship between conformations and thromboxane synthetase ingibitory activities of om ega-pyridylalkenoic acids. The initial geometries of ${\omega}$-pyridylalkenoic acids and heme part of cytochrome P-450 were obtained from MM+ geometry optimization. The bond lenths and angles were not varied by step during the conformation searching. Stable conformers of some ${\omega}$-pyridylalkenoic acids were obtained by comformational search method. The distances were 8.5~10.8 ${\AA}$- between N atom at 3-position of pyridine ring and C atom at carboxylic group of stable ${\omega}$-pyridylalkenoic acids. The conformations of ${\omega}$-pyridylalkenoic acids and heme part complex were determined by same method. In theses structures, benzene ring and ethylene group in ${\omega}$-pyridylalkenoic acids are making the structure more rigid and increase inhbitory activity. The electron donating groups in C atom shich is connected to pyridine ring also increase activity.

• Fibers and Polymers
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• 제1권1호
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• pp.18-24
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• 2000

The phase transformation of poly(trimethylene terephthalate) in crystalline state was simulated by atomistic modeling using molecular mechanics technique. The crystalline structure of PTT was successfully prepared using the well-defined unit cell structure of PTT and was satisfactorily verified by comparing that with the structure obtained from the x-ray diffraction experiments. The basic elastic properties were predicted in this study, showing that the crystalline structure of PTT is very pliable to the deformation at small strain. When the crystalline structure of PTT was stepwise deformed up to 50% of strain in chain direction under uniaxial extension condition, the change in dihedral angle of trimethylene unit from gg to tt conformation was accompanied with a large increase of stress, indicating that the phase transformation of PTT in crystalline state is difficult to occur.

• Bulletin of the Korean Chemical Society
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• 제32권2호
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• pp.439-443
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• 2011

Using the projection operator technique, a reduced density matrix theory for linear absorption spectrum of energy transfer systems is developed for the theoretical absorption line shape of the systems with non-Condon transitions. As an application, we considered a model system of OH vibrations of water. In the present model calculation, the OH vibration modes are coupled to each other via intra-molecular coupling mechanism while their intermolecular couplings are turned off. The time-correlation functions appearing in the formulation are calculated from a mixed quantum/classical mechanics method. The present theory is successful in reproducing the exact absorption line shape. Also the present theory was improved from an existing approximate theory, time-averaged approximation approach.

• Natural Product Sciences
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• 제3권1호
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• pp.49-54
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• 1997

We studied the attachment-repelling activity of flavonoids, stilbenes, and their glycosides against the blue mussel Mytilus edulis galloprouincialis. Molecular mechanics calculations have shown that the most stable conformations of potent repellents 29 and 32 were the same. On the basis of these results, structure-activity relationships of these compounds are discussed.