scholarly journals Coarse-grained models for fluids and their mixtures: Comparison of Monte Carlo studies of their phase behavior with perturbation theory and experiment

2009 ◽  
Vol 130 (4) ◽  
pp. 044101 ◽  
Author(s):  
B. M. Mognetti ◽  
P. Virnau ◽  
L. Yelash ◽  
W. Paul ◽  
K. Binder ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Perturbation Theory ◽  
Phase Behavior ◽  
Coarse Grained ◽  
Monte Carlo Studies ◽  
Theory And Experiment

The phase behavior of a binary mixture of rodlike and disclike mesogens: Monte Carlo simulation, theory, and experiment

2003 ◽  
Vol 119 (10) ◽  
pp. 5216-5225 ◽  
Author(s):  
A. Galindo ◽  
A. J. Haslam ◽  
S. Varga ◽  
G. Jackson ◽  
A. G. Vanakaras ◽  
...  
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Binary Mixture ◽  
Phase Behavior ◽  
Simulation Theory ◽  
Theory And Experiment

Coarse-graining dipolar interactions in simple fluids and polymer solutions: Monte Carlo studies of the phase behavior

2009 ◽  
Vol 11 (12) ◽  
pp. 1923 ◽  
Author(s):  
B. M. Mognetti ◽  
P. Virnau ◽  
L. Yelash ◽  
W. Paul ◽  
K. Binder ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Phase Behavior ◽  
Polymer Solutions ◽  
Coarse Graining ◽  
Dipolar Interactions ◽  
Simple Fluids ◽  
Monte Carlo Studies

scholarly journals Monte Carlo studies of pion distributions from heavy ion collisions

1983 ◽  
Vol 27 (2) ◽  
pp. 606-627 ◽  
Author(s):  
Hafez M. A. Radi ◽  
John O. Rasmussen ◽  
Kenneth A. Frankel ◽  
John P. Sullivan ◽  
H. C. Song
Keyword(s):  
Monte Carlo ◽  
Heavy Ion Collisions ◽  
Heavy Ion ◽  
Ion Collisions ◽  
Monte Carlo Studies

scholarly journals Non-Covalent Forces in Naphthazarin—Cooperativity or Competition in the Light of Theoretical Approaches

2021 ◽  
Vol 22 (15) ◽  
pp. 8033
Author(s):  
Aneta Jezierska ◽  
Kacper Błaziak ◽  
Sebastian Klahm ◽  
Arne Lüchow ◽  
Jarosław J. Panek
Keyword(s):  
Monte Carlo ◽  
Perturbation Theory ◽  
Potential Energy ◽  
Proton Transfer ◽  
Ir Spectra ◽  
Quantum Monte Carlo ◽  
Density Functional ◽  
Theoretical Approaches ◽  
Study Results ◽  
Intramolecular Hydrogen

Non-covalent interactions responsible for molecular features and self-assembly in Naphthazarin C polymorph were investigated on the basis of diverse theoretical approaches: Density Functional Theory (DFT), Diffusion Quantum Monte Carlo (DQMC), Symmetry-Adapted Perturbation Theory (SAPT) and Car-Parrinello Molecular Dynamics (CPMD). The proton reaction paths in the intramolecular hydrogen bridges were studied. Two potential energy minima were found indicating that the proton transfer phenomena occur in the electronic ground state. Diffusion Quantum Monte Carlo (DQMC) and other levels of theory including Coupled Cluster (CC) employment enabled an accurate inspection of Potential Energy Surface (PES) and revealed the energy barrier for the proton transfer. The structure and reactivity evolution associated with the proton transfer were investigated using Harmonic Oscillator Model of Aromaticity - HOMA index, Fukui functions and Atoms In Molecules (AIM) theory. The energy partitioning in the studied dimers was carried out based on Symmetry-Adapted Perturbation Theory (SAPT) indicating that dispersive forces are dominant in the structure stabilization. The CPMD simulations were performed at 60 K and 300 K in vacuo and in the crystalline phase. The temperature influence on the bridged protons dynamics was studied and showed that the proton transfer phenomena were not observed at 60 K, but the frequent events were noticed at 300 K in both studied phases. The spectroscopic signatures derived from the CPMD were computed using Fourier transformation of autocorrelation function of atomic velocity for the whole molecule and bridged protons. The computed gas-phase IR spectra showed two regions with OH absorption that covers frequencies from 2500 cm−1 to 2800 cm−1 at 60 K and from 2350 cm−1 to 3250 cm−1 at 300 K for both bridged protons. In comparison, the solid state computed IR spectra revealed the environmental influence on the vibrational features. For each of them absorption regions were found between 2700–3100 cm−1 and 2400–2850 cm−1 at 60 K and 2300–3300 cm−1 and 2300–3200 cm−1 at 300 K respectively. Therefore, the CPMD study results indicated that there is a cooperation of intramolecular hydrogen bonds in Naphthazarin molecule.

Coarse-grained modeling of the nucleation of polycyclic aromatic hydrocarbons into soot precursors

2019 ◽  
Vol 21 (9) ◽  
pp. 5123-5132 ◽  
Author(s):  
J. Hernández-Rojas ◽  
F. Calvo
Keyword(s):  
Monte Carlo ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Physical Growth ◽  
Coarse Grained ◽  
Soot Precursors ◽  
Polycyclic Aromatic ◽  
Hydrocarbon Molecules ◽  
A Minor ◽  
Monte Carlo Framework

The aggregation and physical growth of polycyclic aromatic hydrocarbon molecules was simulated using a coarse-grained potential and a stochastic Monte Carlo framework. In agreement with earlier studies, homomolecular nucleation of pyrene, coronene and circumcoronene is found to be limited at temperatures in the 500–1000 K range. Heteromolecular nucleation is found to occur with a minor spontaneous segregation toward pure and equi concentrations.

Reverse Monte Carlo studies of nanoporous carbon from TiC

2005 ◽  
Vol 17 (23) ◽  
pp. 3509-3524 ◽  
Author(s):  
Per Zetterström ◽  
Sigita Urbonaite ◽  
Fredrik Lindberg ◽  
Robert G Delaplane ◽  
Jaan Leis ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Nanoporous Carbon ◽  
Reverse Monte Carlo ◽  
Monte Carlo Studies
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