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1999 (1)
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1Author    M.C S Im, La Tio, Lte, C. Margheritis, C. SinistriRequires cookie*
 Title    In te rio n ic P o te n tia ls a n  
 Abstract    Monte Carlo simulations on molten AgCl were carried out in order to test the applicability of the interionic potentials recently proposed for this salt in the solid phase. None of the literature potentials can be used as such: in all cases pairs of like ions reach too short distances of approach causing the collapse of the system. It was proved that, in order to obtain equilibration of the system, the pair potentials of like ions must be recalculated. On the basis of these modified potentials, MC simulations of molten AgCl were carried out at 728 (m.p.), 1000 and 1500 K. The polarization energy effect was also analyzed with the use of a soft ion model. 
  Reference    Z. Naturforsch. 43a, 751—754 (1988); received July 1 1988 
  Published    1988 
  Keywords    Interionic potentials, Monte Carlo simulation, molten AgCl 
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 TEI-XML for    default:Reihe_A/43/ZNA-1988-43a-0751.pdf 
 Identifier    ZNA-1988-43a-0751 
 Volume    43 
2Author    C. MargheritisRequires cookie*
 Abstract    h e L iq u id P h a s e o f S u p e rio n ic C o n d u c to rs . M C S im u la tio n s o f M o lte n S ilv e r Io d id e MC simulations, in the NpT version, were carried out on molten Agl, on the basis of the literature interionic potentials proposed for the simulation of the superionic a-phase of solid Agl. A systematic analysis showed that none of the examined potentials can satisfactorily reproduce the experimental characteristics of the melt. Moreover, it has been pointed out that tests of pair potentials through simulations at constant volume can be misleading. 
  Reference    Z. Naturforsch. 44a, 567—572 (1989); received March 5 1989 
  Published    1989 
  Keywords    Interionic potentials, Monte Carlo simulation, Molten Agl 
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 TEI-XML for    default:Reihe_A/44/ZNA-1989-44a-0567.pdf 
 Identifier    ZNA-1989-44a-0567 
 Volume    44 
3Author    Z. DonkóRequires cookie*
 Title    A Study of the Motion of High-Energy Electrons in a Helium Hollow Cathode Discharge  
 Abstract    The motion of high-energy electrons was studied in a helium hollow cathode discharge using Monte Carlo simulation. The calculations were carried out in the pressure range of 2-10 mbar. The length of the cathode dark space (CDS) was determined by simulation in an iterative way using experimental voltage-current density characteristics of the discharge. At the lowest helium pressure (2 mbar) the concentration of high-energy electrons was found to be the same at the CDS-negative glow boundary and at the midplane of the discharge while at 8 mbars it was found to be by 1-2 orders of magnitude smaller. The results of our calculations support the existence of "oscillat-ing" electrons. The probability of 1, 2 and 3 transfers through the negative glow (NG) for primary electrons was found to be 37%, 11 % and 2%, respectively, at 2 mbar pressure. The spatial distribu-tion of ionizations and the angular distribution of electron velocity at the CDS-NG boundary were also investigated. The pressure dependence of the current balance at the cathode was obtained, and the results indicate that with decreasing pressure other secondary emission processes than ion impact become important in the maintenance of the discharge. 
  Reference    Z. Naturforsch. 48a, 457—464 (1993); received November 23 1992 
  Published    1993 
  Keywords    Hollow cathode discharge, Electron energy distribution, Monte Carlo simulation, Oscillating electrons, Current balance 
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 TEI-XML for    default:Reihe_A/48/ZNA-1993-48a-0457.pdf 
 Identifier    ZNA-1993-48a-0457 
 Volume    48 
4Author    Joäo Manuel, Marques Cordeiro, Luiz Carlos, Gomide FreitasRequires cookie*
 Title    Study of Water and Dimethylformamide Interaction by Computer Simulation  
 Abstract    Monte Carlo simulations of water-dimethylformamide (DMF) mixtures were performed in the isothermal and isobaric ensemble at 298.15 K and 1 atm. The intermolecular interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term. The TIP4P model was used for simulating water molecules, and a six-site model previously optimised by us was used to represent DMF. The potential energy for the water-DMF interaction was obtained via standard geometric combining rules using the original potential parameters for the pure liquids. The radial distribution functions calculated for water-DMF mixtures show well characterised hydrogen bonds between the oxygen site of DMF and hydrogen of water. A structureless correlation curve was observed for the interaction between the hydrogen site of the carbonyl group and the oxygen site of water. Hydration effects on the stabilisation of the DMF molecule in aqueous solution have been investigated using statistical perturbation theory. The results show that energetic changes involved in the hydration process are not strong enough to stabilise another configuration of DMF than the planar one. 
  Reference    Z. Naturforsch. 54a, 110—116 (1999) 
  Published    1999 
  Keywords    Monte Carlo Simulation, Solvent Effects, Statistical Perturbation Theory, Hydration of Peptides 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0110.pdf 
 Identifier    ZNA-1999-54a-0110 
 Volume    54