Results 11 to 20 of about 17,737,336 (290)
Molecular Dynamics: Survey of Methods for Simulating the Activity of Proteins [PDF]
ChemInform, 2006 AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Stewart A, Adcock, J Andrew, McCammon
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Coupled continuum hydrodynamics and molecular dynamics method for multiscale simulation [PDF]
, 2011 We present a new hybrid methodology for carrying out multiscale simulations of flow problems lying between continuum hydrodynamics and molecular dynamics, where macro/micro lengthscale separation exists only in one direction.
Borg, Matthew Karl +2 more
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Molecular dynamics for fluid mechanics in arbitrary geometries [PDF]
, 2008 Simulations of nanoscale systems where fluid mechanics plays an important role are required to help design and understand nano-devices and biological systems.
Reese, Jason M. +5 more
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Modelling abrasive machining techniques using molecular dynamics [PDF]
, 2008 The development of ultra–precision processes which can achieve nanometre surface finishes and tolerances is now a critical requirement for many applications in medical, electronics and energy industry.
Oluwajobi, Akinjide O., Chen, Xun
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Molecular dynamics simulations of liquid flow in and around carbon nanotubes [PDF]
, 2010 Using recently-developed fluid state controllers [1], we apply continuum fluid boundary conditions to molecular dynamics (MD) simulations of liquid argon flow past a carbon nanotube (CNT) and through a CNT membrane. Advantages of this method are that it:
William D. Nicholls +5 more
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A hybrid off-lattice kinetic Monte Carlo/molecular dynamics method for amorphous thin film growth [PDF]
, 2023 The ability to understand and model the growth of amorphous thin films on solid surfaces is essential to a wide range of industrial applications, from the deposition of wear-resistant coatings to the production of solar cells.
James Patrick, Ewen +3 more
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Experience in modeling inclined cracks in materials with cubic crystal structure
Вестник Самарского университета: Естественнонаучная серия, 2023 In this work, a good coincidence of atomistic and continuum stress fields at the crack tip under mixed mode loading conditions in an anisotropic medium with cubic symmetry of elastic properties is revealed. The atomic stress distributions associated with
Karina A. Mushankova +1 more
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Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2019 In this work, we performed atomistic modeling of the behavior of Co (core) – Au (shell) and Au (core) – Co (shell) during thermal exposure in order to study the stability/instability problem for the above nanostructures using the tight binding potential ...
N.Yu. Sdobnyakov +7 more
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On the breakdown of the Ehrenfest method for molecular dynamics on surfaces [PDF]
The Journal of Chemical Physics, 2018 Due to a continuum of electronic states present in periodic systems, the description of molecular dynamics on surfaces poses a serious computational challenge. One of the most used families of approaches in these settings are friction theories, which up to a random fluctuating force term are based on the Ehrenfest approach.
Ignacio Loaiza, Artur F. Izmaylov
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Molecular Dynamics Simulation in Arbitrary Geometries for Nanoscale Fluid Mechanics [PDF]
, 2008 Simulations of nanoscale systems where fluid mechanics plays an important role are required to help design and understand nano-devices and biological systems.
Macpherson, Graham Bruce
core +5 more sources