scholarly journals Tetrahedrality, hydrogen bonding and the density anomaly of the central force water model. A Monte Carlo study

2021 ◽  
Vol 24 (3) ◽  
pp. 33503
Author(s):  
V. Ravnik ◽  
B. Hribar-Lee ◽  
O. Pizio ◽  
M. Lukšič
Keyword(s):  
Monte Carlo ◽  
Hydrogen Bonding ◽  
Chemical Potential ◽  
Monte Carlo Study ◽  
Central Force ◽  
Water Model ◽  
Average Value ◽  
Density Anomaly ◽  
The One ◽  
Definition Of

Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model. The intramolecular structure of the H2O molecule is well reproduced by the model. Emphasis was made on hydrogen bonding, and on the tehrahedral, q, and translational, τ, order parameters. An energetic definition of the hydrogen bond gives more consistent results for the average number of hydrogen bonds compared to the one-parameter distance criterion. At 300 K, an average value of 3.8 was obtained. The q and τ metrics were used to elucidate the water-like anomalous behaviour of the CF1 model. The structural anomalies lead to the density anomaly, with a good agreement of the model's density with the experimental ρ(T) trends. The chemical potential-density projection of the model's equation of state was explored. Vapour-liquid coexistence was observed at sufficiently low temperatures.

Topological defects in nematic films between planar degenerate surfaces. A Monte Carlo study

2021 ◽  
pp. 2250016
Author(s):  
Cesare Chiccoli ◽  
Paolo Pasini ◽  
Luiz Roberto Evangelista ◽  
Rodolfo Teixeira de Souza ◽  
Claudio Zannoni
Keyword(s):  
Monte Carlo ◽  
Boundary Conditions ◽  
Monte Carlo Simulations ◽  
Defect Structure ◽  
Topological Defects ◽  
Monte Carlo Study ◽  
Geometric Parameters ◽  
Molecular Organization ◽  
The One

The molecular organization of a nematic film sandwiched between two planar randomly aligned surfaces is studied by means of detailed Monte Carlo simulations. The formation as well as the evolution of topological defects induced by these particular boundary conditions are investigated. The resulting defect structure is compared with the one induced by hybrid aligned surfaces. The observation of such defects and some features of their structures can be associated with geometric parameters of the film and with properties of the confining surfaces.

Hydrogen bonding induced protein adsorption on polymer brushes: a Monte Carlo study

2017 ◽  
Vol 5 (43) ◽  
pp. 8479-8486 ◽  
Author(s):  
Yuanyuan Han ◽  
Jie Cui ◽  
Jing Jin ◽  
Wei Jiang
Keyword(s):  
Monte Carlo ◽  
Hydrogen Bonding ◽  
Protein Adsorption ◽  
Polymer Brushes ◽  
Monte Carlo Study ◽  
Adsorption Behaviors

The protein adsorption behaviors on polymer brushes in the presence of hydrogen bonding between proteins and polymer brushes.

scholarly journals THERMODYNAMIC PROPERTIES OF A TRAPPED BOSE GAS: A DIFFUSION MONTE CARLO STUDY

2008 ◽  
Vol 22 (24) ◽  
pp. 4261-4273 ◽  
Author(s):  
S. DATTA
Keyword(s):  
Monte Carlo ◽  
Thermodynamic Properties ◽  
Temperature Variation ◽  
Quantum Monte Carlo ◽  
Chemical Potential ◽  
Monte Carlo Study ◽  
Bose Gas ◽  
Diffusion Monte Carlo ◽  
Frequency Shifts ◽  
Realistic Potential

We investigate the thermodynamic properties of a trapped Bose gas of Rb atoms interacting through a repulsive potential at low but finite temperature (kBT < μ < Tc) by Quantum Monte Carlo method based upon the generalization of Feynman-Kac method1-3 applicable to many-body systems at T=0 to finite temperatures. In this paper, we report temperature variation of condensation fraction, chemical potential, density profile, total energy of the system, release energy, frequency shifts and moment of inertia within the realistic potential model (Morse type) for the first time by diffusion Monte Carlo technique. The most remarkable success was in achieving the same trend in the temperature variation of frequency shifts as was observed in JILA4 for both m=2 and m=0 modes. For other things, we agree with the work of Giorgini et al.,5 Pitaevskii et al.6 and Krauth.7

MONTE CARLO STUDY OF ONE HOLE IN A QUANTUM ANTIFERROMAGNET

1992 ◽  
Vol 06 (05n06) ◽  
pp. 587-588
Author(s):  
S. Sorella
Keyword(s):  
Magnetic Field ◽  
Monte Carlo ◽  
Thermodynamic Limit ◽  
Quantum Monte Carlo ◽  
Finite Size ◽  
Monte Carlo Study ◽  
Mott Insulator ◽  
Trial Wavefunction ◽  
The One ◽  
Quantum Antiferromagnet

Using the standard Quantum Monte Carlo technique for the Hubbard model, I present here a numerical investigation of the hole propagation in a Quantum Antiferromagnet. The calculation is very well stabilized, using selected sized systems and special use of the trial wavefunction that satisfy the “close shell condition” in presence of an arbitrarily weak Zeeman magnetic field, vanishing in the thermodynamic limit. It will be shown in a forthcoming publication1 that the presence of this magnetic field does not affect thermodynamic properties for the half filled system. Then I have used the same selected sizes for the one hole ground state. I have investigated the question of vanishing or nonvanishing quasiparticle weight, in order to clarify whether the Mott insulator should behave just as conventional insulator with an upper and lower Hubbard band. By comparing the present finite size scaling with several techniques predicting a finite quasiparticle weight (see Fig.1) the data seem more consistent with a vanishing quasiparticle weight, i.e. , as recently suggested by P.W. Anderson2 the Hubbard-Mott insulator should be characterized by non-trivial excitations which cannot be interpreted in a simple quasi-particle picture. However it cannot be excluded , based only on numerical grounds, that a very small but non vanishing quasiparticle weight should survive in the thermodynamic limit.

Quantum Monte Carlo study of the one-dimensional extended Hubbard Hamiltonian

1991 ◽  
Vol 43 (1-2) ◽  
pp. 3531-3534 ◽  
Author(s):  
W.R Somsky ◽  
D.K Campbell ◽  
H.-Q Lin ◽  
X Wang ◽  
J.E Gubernatis
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study ◽  
One Dimensional ◽  
Hubbard Hamiltonian ◽  
The One ◽  
Extended Hubbard Hamiltonian
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