Search
Now showing items 1-10 of 70
Classical-trajectory calculations of the electronic stopping cross-section for low-energy H and H+ projectiles by H2-molecules
(Taylor & Francis Ltd, 2013-10)
A model that enables the classical-trajectory simulation of the interaction between an atomic particle and a target containing one or more electrons is devised. It makes use of the so-called Gaussian kernel approximation ...
Modeling the uncertainty in response surface methodology through optimization and Monte Carlo simulation: An application in stamping process
(Elsevier B.V., 2019-07-05)
Among the most frequently used experimental design techniques is the response surface methodology (RSM), which uses an approximation of the real objective function, in the form of an empirical quadratic function. RSM allows ...
Aging and stationary properties of non-equilibrium symmetrical three-state models
(IOP PUBLISHING LTD, 2011)
We consider a non-equilibrium three-state model whose dynamics is Markovian and displays the same symmetry as the three-state Potts model, i.e. the transition rates are invariant under the cyclic permutation of the states. ...
C-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds in liquid amides investigated by Monte Carlo simulation
(Wiley-Blackwell, 1997-12-05)
Monte Carlo simulations of liquid formamide, N-methylformamide (MF), and N,N-dimethylformamide (DMF) have been performed in the isothermal and isobaric ensemble at 298 K and 1 atm, aiming to investigate the C-H ... O and ...
Monte Carlo investigations of intermolecular interactions in water-amide mixtures
(Elsevier B.V., 2006-02-14)
Monte Carlo simulations of water-amides (amide=fonnamide-FOR, methylfonnamide-NMF and dimethylformamide-DMF) solutions have been carried out in the NpT ensemble at 308 K and 1 atm. The structure and excess enthalpy of the ...
Quasi-Monte Carlo Algorithm for Pricing Options
(ILADES; Georgetown University; Universidad Alberto Hurtado. Facultad de Economía y Negocios, 2014)
A Monte Carlo Revisiting of N-Methylformamide and Acetone
(Soc Brasileira Quimica, 2011-11-01)
The pure liquids N-methylformamide and acetone have been revisited via Monte Carlo simulations in the NTP ensemble at 1 atm and 25 degrees C. The molecules are all-atom rigid structures, and the intermolecular potential ...
Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions
(Sociedade Brasileira de Química, 1998-11-01)
Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 ...
Monte Carlo studies of N-methylformamide-dimethyl sulfoxide mixtures
(Elsevier B.V., 2010-07-20)
NMF-DMSO mixtures have been used as a model to study the behavior of the peptide bond in non-aqueous medium. Excess enthalpy and the structure of the NMF-DMSO mixture were investigated in the NpT ensemble at 398 K and 1 ...
Monte Carlo thermodynamic and structural properties of the TIP4P water model: Dependence on the computational conditions
(Soc Brasileira Quimica, 1998-11-01)
Classical Monte Carlo simulations were carried out on the NPT ensemble at 25 degrees C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. ...