نتایج جستجو برای: iterative force field calculation
تعداد نتایج: 1095955 فیلتر نتایج به سال:
The equilibrium of dense plasma in a gravity field and problem of a gravity-induced electric polarization in this matter are discussed. The calculation for metals performed before shows that both-the gravity-induced compressive strain and the gravity-induced electric field-are inversely proportional to their Young moduli. The calculation for high dense plasma, where Young modulus is equal to ze...
Visualisation is generally considered to be a problem in structural design. Being an iterative process, structural design is time consuming for engineers, and results are difficult for clients to visualize. Current numerical methods have slow dynamic visualisation capability, which is usually separate from the calculation phase. This paper investigates whether an analogue virtual reality (VR) m...
background: dose calculation algorithms play a very important role in predicting the explicit dose distribution. we evaluated the percent depth dose (pdd), lateral depth dose profile, and surface dose volume histogram in inhomogeneous media using calculation algorithms and inhomogeneity correction methods. materials and methods: the homogeneous and inhomogeneous virtual slab phantoms used in th...
A polarizable force field for nucleic acid bases based on the classical Drude oscillator model is presented. Parameter optimization was performed to reproduce crystallographic geometries, crystal unit cell parameters, heats of sublimation, vibrational frequencies and assignments, dipole moments, molecular polarizabilities and quantum mechanical base-base and base-water interaction energies. The...
We study the effect of confinement on the phonon properties of ultra-narrow silicon nanowires of side sizes of 1 nm to 10 nm. We use the modified valence force field (MVFF) method to compute the phononic dispersion and extract the density of states, the transmission function, the sound velocity, the ballistic thermal conductance, and boundary-scattering-limited diffusive thermal conductivity. W...
Abstract Thermal properties of single species nucleon matter are investigated assuming a simple form of the nucleon-nucleon interaction. The nucleons are placed on a cubic lattice, hopping from site to site and interacting through a spin-dependent force, as in the extended, attractive Hubbard model. A mean field calculation in the Hartree-Fock Bogoliubov approximation suggests that the superflu...
The hydration behavior of two model disaccharides, methyl-D-maltoside (1) and methyl-Disomaltoside (2), has been investigated by a comparative 10 ns molecular dynamics study. The detailed hydration of the two disaccharides was described using three force fields especially developed for modeling of carbohydrates in explicit solvent. To validate the theoretical results the two compounds were synt...
If you walk on sand, it supports your weight. How do the disordered forces between particles in sand organize, to keep you from sinking? This simple question is surprisingly difficult to answer experimentally: measuring forces in three dimensions, between deeply buried grains, is challenging. Here we describe experiments in which we have succeeded in measuring forces inside a granular packing s...
– The standard expression of the high-temperature Casimir force between perfect conductors is obtained by imposing macroscopic boundary conditions on the electromagnetic field at metallic interfaces. This force is twice larger than that computed in microscopic classical models allowing for charge fluctuations inside the conductors. We present a direct computation of the force between two quantu...
Heuristics play an important role in classical planning. Using heuristics during state space search often reduces the time required to find a solution, but constructing heuristics and using them to calculate heuristic values takes time, reducing this benefit. Constructing heuristics and calculating heuristic values as quickly as possible is very important to the effectiveness of a heuristic. In...
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