Calculation of the second self-diffusion and viscosity virial coefficients of Lennard-Jones fluid by equilibrium molecular dynamics simulations
نویسندگان
چکیده
منابع مشابه
Virial coefficients of Lennard-Jones mixtures.
We report results of calculations of the second through sixth virial coefficients for four prototype Lennard-Jones (LJ) mixtures that have been the subject of previous studies in the literature. Values are reported for temperatures ranging from T=0.6 to T=10.0, where here the temperature is given units of the LJ energy parameter of one of the components. Thermodynamic stability of the mixtures ...
متن کاملEighth to sixteenth virial coefficients of the Lennard-Jones model.
We calculated virial coefficients BN, 8 ≤ N ≤ 16, of the Lennard-Jones (LJ) model using both the Mayer-sampling Monte Carlo method and direct generation of configurations, with Wheatley's algorithm for summation of clusters. For N = 8, 24 values are reported, and for N = 9, 12 values are reported, both for temperatures T in the range 0.6 ≤ T ≤ 40.0 (in LJ units). For each N in 10 ≤ N ≤ 16, one ...
متن کاملMolecular Dynamics Simulations Beyond the Lennard- Jones Particles
The computational power of computers available to students has increased to the point that it is now feasible to build interactive molecular dynamics (MD) simulations that can be used in education [1]. Observing important physical processes, such as diffusion, phase transitions, selfassembly, chemical reactions and so on, emerging from the time evolution of an atomic-scale model was found usefu...
متن کاملCrystal Growth of the Lennard-Jones (100) Surface by Means of Equilibrium and Nonequilibrium Molecular Dynamics
On the basis of Onsager’s hypothesis a new method is presented to calculate growth rate constants of various crystal faces from the fluctuations of interfaces during NVT simulations. The method is applied to the (100) face of a Lennard-Jones crystal grown from the melt. The results are in perfect agreement with those obtained by means of NPT nonequilibrium simulations. The new method allows for...
متن کاملThe Effect of Truncation and Shift on Virial Coefficients of Lennard–jones Potentials
We present virial coefficients of up to fifth order computed by Mayer-sampling Monte Carlo for several truncated-and-shifted Lennard–Jones potentials. We employ these coefficients within the virial equation of state to compute vapor-branch spinodals and critical points for each potential considered. We find that truncation distances of 5.0σ and higher yield values in significantly better agreem...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review E
سال: 2011
ISSN: 1539-3755,1550-2376
DOI: 10.1103/physreve.83.061202