نتایج جستجو برای: iterative force field calculation

تعداد نتایج: 1095955  

2000
CURTIS M. OLDENBURG SHARON E. BORGLIN GEORGE J. MORIDIS

Ferrofluids are suspensions of magnetic particles of diameter approximately 10 nm stabilized by surfactants in carrier liquids. The large magnetic susceptibility of ferrofluids allows the mobilization of ferrofluid through permeable rock and soil by the application of strong external magnetic fields. We have developed simulation capabilities for both miscible and immiscible conceptualizations o...

Journal: :The International Journal of Advanced Manufacturing Technology 2023

Corner is one of the typical characteristics aerospace monolithic components. In order to achieve a stable processing environment and reduce mutation milling force in process machining, manufacturer has been searching method control corner machining. Based on cutting contact relationship instantaneous chip thickness, prediction model machining established. By analyzing different types relations...

Journal: :Physics in medicine and biology 2012
A Antunes P M Glover Y Li O S Mian B L Day

Large static magnetic fields may be employed in magnetic resonance imaging (MRI). At high magnetic field strengths (usually from about 3 T and above) it is possible for humans to perceive a number of effects. One such effect is mild vertigo. Recently, Roberts et al (2011 Current Biology 21 1635-40) proposed a Lorentz-force mechanism resulting from the ionic currents occurring naturally in the e...

2008
Han He Huaning Wang

The boundary integral equation (BIE) method was first proposed by Yan and Sakurai [2000], which is used to extrapolate the nonlinear force-free magnetic field in the solar atmosphere. Recently, Yan and Li [2006] improved the BIE method and proposed the direct boundary integral equation (DBIE) formulation, which represents the nonlinear force-free magnetic field by direct integration of the magn...

Journal: :Bioinformatics 2003
Jens P. Linge Michael Habeck Wolfgang Rieping Michael Nilges

MOTIVATION In the light of several ongoing structural genomics projects, faster and more reliable methods for structure calculation from NMR data are in great demand. The major bottleneck in the determination of solution NMR structures is the assignment of NOE peaks (nuclear Overhauser effect). Due to the high complexity of the assignment problem, most NOEs cannot be directly converted into una...

Golshan Mahmoudi Hossein Ghadiri, Mohammad Reza Ay,

Introduction: Iterative reconstruction techniques provide better image quality and have the potential for reconstructions with lower imaging dose than classical methods in computed tomography (CT). However, the computational speed is major concern for these iterative techniques. The system matrix calculation during the forward- and back projection is one of the most time- cons...

2016
Jack Wildman Peter Repiščák Martin J. Paterson Ian Galbraith

We describe a general scheme to obtain force-field parameters for classical molecular dynamics simulations of conjugated polymers. We identify a computationally inexpensive methodology for calculation of accurate intermonomer dihedral potentials and partial charges. Our findings indicate that the use of a two-step methodology of geometry optimization and single-point energy calculations using D...

Journal: :Journal of physics. Condensed matter : an Institute of Physics journal 2015
Francesco Intravaia Vanik E Mkrtchian Stefan Yoshi Buhmann Stefan Scheel Diego A R Dalvit Carsten Henkel

The aim of this paper is to revisit the calculation of atom-surface quantum friction in the quantum field theory formulation put forward by Barton (2010 New J. Phys. 12 113045). We show that the power dissipated into field excitations and the associated friction force depend on how the atom is boosted from being initially at rest to a configuration in which it is moving at constant velocity (v)...

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