scholarly journals Probing source and detector nonstandard interaction parameters at the DUNE near detector

2021 ◽  
Vol 104 (1) ◽  
Author(s):  
A. Giarnetti ◽  
D. Meloni
Keyword(s):  
Interaction Parameters ◽  
Near Detector

Parameterization of Divalent Cations for Coarse-Grained Simulations

2020 ◽  
Author(s):  
Florencia Klein ◽  
Daniela Cáceres-Rojas ◽  
Monica Carrasco ◽  
Juan Carlos Tapia ◽  
Julio Caballero ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Metal Ions ◽  
Molecular Dynamics Simulations ◽  
Divalent Cations ◽  
Computational Cost ◽  
Data Bank ◽  
Coarse Grained ◽  
Interaction Parameters ◽  
Dynamics Simulations ◽  
Dynamical Description

<p>Although molecular dynamics simulations allow for the study of interactions among virtually all biomolecular entities, metal ions still pose significant challenges to achieve an accurate structural and dynamical description of many biological assemblies. This is particularly the case for coarse-grained (CG) models. Although the reduced computational cost of CG methods often makes them the technique of choice for the study of large biomolecular systems, the parameterization of metal ions is still very crude or simply not available for the vast majority of CG- force fields. Here, we show that incorporating statistical data retrieved from the Protein Data Bank (PDB) to set specific Lennard-Jones interactions can produce structurally accurate CG molecular dynamics simulations. Using this simple approach, we provide a set of interaction parameters for Calcium, Magnesium, and Zinc ions, which cover more than 80% of the metal-bound structures reported on the PDB. Simulations performed using the SIRAH force field on several proteins and DNA systems show that using the present approach it is possible to obtain non-bonded interaction parameters that obviate the use of topological constraints. </p>

Interpretation of heats of mixing of 1-butanol, 2-butanol and 2-methyl-2-propanol with cyclohexane in terms of some models of continuously associated solution

1984 ◽  
Vol 49 (6) ◽  
pp. 1334-1341 ◽  
Author(s):  
František Veselý ◽  
Vladimír Dohnal ◽  
Miriam Valentová ◽  
Jiří Pick
Keyword(s):  
Temperature Dependence ◽  
Interaction Parameters ◽  
Heats Of Mixing ◽  
Linear Association ◽  
Two Systems ◽  
Associated Solution

Three models of continuously associated solution complemented by an assumption of polynomial temperature dependence of corresponding interaction parameters were used for simultaneous description of the concentration and temperature dependence of heats of mixing of 1-butanol, 2-butanol and 2-methyl-2-propanol with cyclohexane. Very good results were reached for the first two systems where the Liebermann and Wilhelm model has proved to be the most suitable. With respect to the probable existence of cyclic associates in solutions of 2-methyl-2-propanol, none of the used models which assume only linear association satisfied to the extent required.

The Interactions of Carbon and Nitrogen in Liquid Silicon

2014 ◽  
Vol 33 (4) ◽  
pp. 363-368 ◽  
Author(s):  
Halvor Dalaker ◽  
Merete Tangstad
Keyword(s):  
Silicon Nitride ◽  
Carbon Source ◽  
Nitrogen Content ◽  
High Purity ◽  
Liquid Silicon ◽  
Interaction Parameters ◽  
Carbon And Nitrogen ◽  
Temperature Range ◽  
High Purity Silicon

AbstractThe interactions between carbon and nitrogen in liquid silicon have been studied experimentally. High purity silicon was melted in silicon nitride crucibles under an Ar atmosphere with a graphite slab inserted in the crucible prior to melting as a carbon source. The system was thus simultaneously equilibrated with Si3N4 and SiC. Samples were extracted in the temperature range 1695–1798 K and analyzed using Leco.It was observed that the simultaneous saturation of nitrogen and carbon caused a significant increase in the solubilities of both elements. The interaction parameters were derived as The solubility of carbon in liquid silicon as a function of temperature and nitrogen content was found to follow: And the solubility of nitrogen in liquid silicon found to follow:

scholarly journals Calibration Strategy to Determine the Interaction Properties of Fertilizer Particles Using Two Laboratory Tests and DEM

Agriculture ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 592
Author(s):  
Sugirbay Adilet ◽  
Jian Zhao ◽  
Nukeshev Sayakhat ◽  
Jun Chen ◽  
Zagainov Nikolay ◽  
...  
Keyword(s):  
Discrete Element Method ◽  
Laboratory Tests ◽  
Agricultural Research ◽  
Numerical Technique ◽  
Interaction Parameters ◽  
Nonlinear Relationship ◽  
Granular Assemblies ◽  
Real Behavior ◽  
Transient Forces ◽  
Central Composite

Investigating the interactions of granular fertilizers with various types of equipment is an essential part of agricultural research. A numerical technique simulating the mechanical behavior of granular assemblies has the advantage of data trackings, such as the trajectories, velocities, and transient forces of the particles at any stage of the test. The interaction parameters were calibrated to simulate responses of granular fertilizers in EDEM, a discrete element method (DEM) software. Without a proper calibration of the interaction parameters between the granular fertilizers and various materials, the simulations may not represent the real behavior of the granular fertilizers. Therefore, in this study, a strategy is presented to identify and select a set of DEM input parameters of granular fertilizers using the central composite design (CCD) to establish the nonlinear relationship between the dynamic macroscopic granular fertilizer properties and the DEM parameters. The determined interaction properties can be used to simulate granular fertilizers in EDEM.

Viscosity of the binary systems 2-methyl-2-propanol with n-alkanes at T=(303.15, 308.15, 313.15, 318.15 and 323.15)K: Prediction and correlation – New UNIFAC–VISCO interaction parameters

2010 ◽  
Vol 299 (2) ◽  
pp. 191-197 ◽  
Author(s):  
Emila M. Živković ◽  
Mirjana Lj. Kijevčanin ◽  
Ivona R. Radović ◽  
Slobodan P. Šerbanović ◽  
Bojan D. Djordjević
Keyword(s):  
Binary Systems ◽  
Interaction Parameters
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