scholarly journals Tempering of Au nanoclusters: capturing the temperature-dependent competition among structural motifs

Nanoscale ◽  
2022 ◽  
Author(s):  
Manoj Settem ◽  
Riccardo Ferrando ◽  
Alberto Giacomello
Keyword(s):  
Molecular Dynamics ◽  
Computational Approach ◽  
Parallel Tempering ◽  
Temperature Dependent ◽  
Au Nanoclusters ◽  
Structural Motifs ◽  
Temperature Range ◽  
Equilibrium Structures

A computational approach to determine the equilibrium structures of nanoclusters in the whole temperature range from 0 K to melting is developed. Our approach relies on Parallel Tempering Molecular Dynamics...

Improving Monte-Carlo and Molecular Dynamics Simulation Outcomes Using Temperature-Dependent Interaction Parameters: The Case of Pure LJ Fluid

2015 ◽  
Vol 12 (02) ◽  
pp. 1550003 ◽  
Author(s):  
Ali Kh. Al-Matar ◽  
Ahmed H. Tobgy ◽  
Ibrahim A. Suleiman ◽  
Majdi A. Al-Faiad
Keyword(s):  
Molecular Dynamics ◽  
Mean Square Displacement ◽  
Dynamics Simulation ◽  
Interaction Parameters ◽  
Mean Square ◽  
Temperature Dependent ◽  
Temperature Range ◽  
Significant Difference ◽  
Dependent Interaction ◽  
Vapor Liquid

The main proposition of this work is that introducing temperature-dependent interaction parameters (TDIP) instead of using temperature-independent interaction parameters (TIIP) may lead to improvement in the prediction of phase equilibrium properties such as vapor liquid equilibria, and transport properties e.g., self-diffusivity. Published second virial coefficient data was used to fit a simple two parameter temperature-dependent model for the collision diameter and well depth. This fitting procedure reduces the Root Mean Square Deviation (RMSD) between the experimental and predicted second virial coefficients by tenfold compared to the best TIIP and by 15 fold with the literature values. The vapor–liquid coexistence curve for argon was simulated in the NVT Gibbs ensemble in the temperature range: 110–148 K. The critical temperature and density were determined using the Ising-scaling model. The TDIP simulations produce, in general, a more accurate phase diagram compared to the diagram generated using TIIP. RMSD is reduced by 42.1% using TDIP. Also, there was no significant difference between the results obtained using TDIP and the highly accurate and computationally demanding phase diagrams based on three body contributions implementing Axillrod–Teller correction. Self-diffusivities of atomic argon were evaluated using the mean square displacement or the Einstein method using equilibrium molecular dynamics (MD) at a pressure of 13 bars and a temperature range from 90 K up to 135 K in the isobaric, isothermal NPT ensemble. TDIP, in general, produces more accurate self-diffusivities than the values computed by TIIP simulations. RMSD is reduced by about 64% using the temperature-dependent parameters.

scholarly journals Warm dense matter simulation via electron temperature dependent deep potential molecular dynamics

2020 ◽  
Vol 27 (12) ◽  
pp. 122704
Author(s):  
Yuzhi Zhang ◽  
Chang Gao ◽  
Qianrui Liu ◽  
Linfeng Zhang ◽  
Han Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Temperature ◽  
Dense Matter ◽  
Temperature Dependent ◽  
Warm Dense Matter

scholarly journals Temperature-Dependent Properties of Molten Li2BeF4 Salt Using Ab Initio Molecular Dynamics

ACS Omega ◽  
2021 ◽  
Author(s):  
Khagendra Baral ◽  
Saro San ◽  
Ridwan Sakidja ◽  
Adrien Couet ◽  
Kumar Sridharan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Temperature Dependent ◽  
Temperature Dependent Properties

Promising inhibitors of nsp2 of CHIKV using molecular docking and temperature-dependent molecular dynamics simulations

2021 ◽  
pp. 1-9
Author(s):  
Mahendera Kumar Meena ◽  
Durgesh Kumar ◽  
Kamlesh Kumari ◽  
Nagendra Kumar Kaushik ◽  
Rammapa Venkatesh Kumar ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulations ◽  
Temperature Dependent ◽  
Dynamics Simulations

scholarly journals Empirical Model With Excellent Statistical Properties for Describing Temperature-Dependent Developmental Rates of Insects and Mites

2017 ◽  
Vol 110 (3) ◽  
pp. 302-309 ◽  
Author(s):  
David A. Ratkowsky ◽  
Gadi V. P. Reddy
Keyword(s):  
Nonlinear Regression ◽  
Empirical Model ◽  
Minimum Variance ◽  
Statistical Properties ◽  
Parameter Estimates ◽  
Regression Equations ◽  
Temperature Dependent ◽  
Temperature Range ◽  
Least Squares Estimators ◽  
Development Rates

Abstract Previous empirical models for describing the temperature-dependent development rates for insects include the Briére, Lactin, Beta, and Ratkowsky models. Another nonlinear regression model, not previously considered in population entomology, is the Lobry–Rosso–Flandrois model, the shape of which is very close to that of the Ratkowsky model in the suboptimal temperature range, but which has the added advantage that all four of its parameters have biological meaning. A consequence of this is that initial parameter estimates, needed for solving the nonlinear regression equations, are very easy to obtain. In addition, the model has excellent statistical properties, with the estimators of the parameters being “close-to-linear,” which means that the least squares estimators are close to being unbiased, normally distributed, minimum variance estimators. The model describes the pooled development rates very well throughout the entire biokinetic temperature range and deserves to become the empirical model of general use in this area.

Analysis of temperature dependent electrical characteristics of Au/n-GaAs/GaAs structures in a wide temperature range

Vacuum ◽  
2008 ◽  
Vol 83 (2) ◽  
pp. 276-281 ◽  
Author(s):  
A. Bengi ◽  
S. Altındal ◽  
S. Özçelik ◽  
S.T. Agaliyeva ◽  
T.S. Mammadov
Keyword(s):  
Wide Temperature Range ◽  
Electrical Characteristics ◽  
Temperature Dependent ◽  
Temperature Range

scholarly journals Experimental and computational kinetics investigations for the reactions of Cl atoms with series of unsaturated ketones in gas phase

2017 ◽  
Author(s):  
Siripina Vijayakumar ◽  
Avinash Kumar ◽  
Balla Rajakuma
Keyword(s):  
Gas Phase ◽  
State Theory ◽  
Rate Coefficients ◽  
Gas Phase Reactions ◽  
Temperature Dependent ◽  
Unsaturated Ketones ◽  
Temperature Range ◽  
Computational Calculations ◽  
Temperature Rate ◽  
Cl Atoms

Abstract. Temperature dependent rate coefficients for the gas phase reactions of Cl atoms with 4-hexen-3-one and 5-hexen-2-one were measured over the temperature range of 298–363 K relative to 1-pentene, 1,3-butadiene and isoprene. Gas Chromatography (GC) was used to measure the concentrations of the organics. The derived temperature dependent Arrhenius expressions are k4-hexen-3-one+Cl (298–363 K) = (2.82 ± 1.76)×10−12exp [(1556 ± 438)/T] cm3 molecule−1 s−1 and k5-hexen-2-one+Cl (298–363 K) = (4.6 ± 2.4)×10−11exp[(646 ± 171)/T] cm3 molecule−1 s−1. The corresponding room temperature rate coefficients are (5.54 ± 0.41)×10−10 cm3 molecule−1 s−1 and (4.00 ± 0.37)×10−10 cm3 molecule−1 s−1 for the reactions of Cl atoms with 4-hexen-3-one and 5-hexen-2-one respectively. To understand the mechanism of Cl atom reactions with unsaturated ketones, computational calculations were performed for the reactions of Cl atoms with 4-hexen-3-one, 5-hexen-2-one and 3-penten-2-one over the temperature range of 275–400 K using Canonical Variational Transition state theory (CVT) with Small Curvature Tunneling (SCT) in combination with CCSD(T)/6-31+G(d, p)//MP2/6-311++G(d, p) level of theory. Atmospheric implications, reaction mechanism and feasibility of the title reactions are discussed in this manuscript.

Chlorine nuclear quadrupole resonance lineshape in the cubic antifluorite K2OsCl6

1985 ◽  
Vol 63 (3) ◽  
pp. 350-353 ◽  
Author(s):  
Maximo E. Ramia ◽  
Robin L. Armstrong
Keyword(s):  
Nuclear Quadrupole Resonance ◽  
Point Defects ◽  
Temperature Dependent ◽  
Local Strains ◽  
Temperature Range ◽  
Quadrupole Resonance ◽  
Symmetric Line ◽  
Nuclear Quadrupole

Chlorine nuclear quadrupole resonance lineshapes are reported for the cubic antifluorite K2OsCl6 in the temperature range 70–300 K. For temperatures above 172 K the spectrum consists of a single symmetric line; for temperatures below 172 K an asymmetric line is observed which can be represented as a sum of two symmetric lines. The symmetric lines are temperature dependent mixtures of Lorentzian and Gaussian profiles. The explanation is that the nuclear quadrupole resonance lines observed in K2OSCl6 are inhomogeneously broadened by temperature dependent local strains caused by point defects and dislocations.

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