scholarly journals Evolution of Boron Nitride Structure upon Heating

2017 ◽  
Vol 27 (4) ◽  
pp. 301
Author(s):  
Nguyen Thi Thuy Hang
Keyword(s):  
Boron Nitride ◽  
Hexagonal Boron Nitride ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Heating Process ◽  
Thermodynamic Quantities ◽  
First Order ◽  
Evolution Of Structure ◽  
Lindemann Criterion ◽  
Liquid States

The evolution of structure upon heating of hexagonal boron nitride nanoribbon (h-BNNR) model is studied via molecular dynamics simulation. The temperature is increased from 50K to 5500K in order to observe the change of the structure during heating process. Various thermodynamic quantities related to the change of structure are calculated such as radial distribution functions, Lindemann criterion, the occurrence/growth of liquidlike atoms, the formation of clusters, and ring statistics. The melting point is defined. The phase transition from solid to liquid states exhibits first order behavior.

scholarly journals Size and Layer Dependence of Hybrid Graphene/h-BN Models Upon Heating

2020 ◽  
Vol 30 (2) ◽  
pp. 111
Author(s):  
Hang Thi Thuy Nguyen
Keyword(s):  
Phase Transition ◽  
Melting Point ◽  
Graphene Layer ◽  
Hexagonal Boron Nitride ◽  
Structural Characteristics ◽  
Simulation Models ◽  
Melting Process ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Thermodynamic Quantities

Different models contained graphene layer are studied via molecular dynamics simulation. Models are heated up from 50K to 8000K via Tersoff and Lennard-Jones potentials to have an entire picture about the evolution of graphene layer in the models upon heating. Various thermodynamic quantities, structural characteristics, and the occurrence of liquidlike atoms are studied, such as, the total energy per atom, the heat capacity per atom, the radial distribution functions, and the appearance of liquid atoms upon heating. The phase transition exhibits the first order. The melting point of graphene layer depends on the number of layers in the models while it does not depend on the size in the range of this study. The melting process of hybrid graphene and hexagonal boron nitride (h-BN) satisfies the first step towards Devil's staircase type phase transition. The melting point of hybrid graphene/h-BN is close to the one of experiment of graphite.

Consolidation of h-BN/Feldspar Composites in Air

2006 ◽  
Vol 11-12 ◽  
pp. 429-432
Author(s):  
Shoichi Kume ◽  
Saruhan Saklar ◽  
Koji Watari
Keyword(s):  
Melting Point ◽  
Boron Nitride ◽  
Bulk Density ◽  
Boron Oxide ◽  
Hexagonal Boron Nitride ◽  
Normal Pressure ◽  
Heating Process ◽  
Pressureless Sintering ◽  
Sintering Aid

Attempts have been made to sinter hexagonal boron nitride (h-BN) by pressureless-sintering in air. In order to achieve this purpose, feldspar has been selected as a sintering aid to produce sintered compacts at a temperature above the melting point of feldspar. Even though h-BN was not wetted by the molten feldspar in nitrogen, the wettability was significantly improved in air. Through the heating process, the h-BN powder disappeared owing to the oxidation of the powder followed by sublimation of the boron oxide. The decomposition of BN was prevented effectively by the presence of molten feldspar in the h-BN/feldspar (30 vol.%) compact. It was shown that h-BN/feldspar composite can be sintered in air under normal pressure, although the bulk density of h-BN/feldspar composites (1.40 to 1.51 g/cm3) was not satisfactory enough.

Molecular Dynamic Simulation of Zigzag Silicon Carbide Nanoribbon

2021 ◽  
Vol 32 ◽  
Author(s):  
Hang Thi Thuy Nguyen
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Silicon Carbide ◽  
Md Simulation ◽  
Structural Evolution ◽  
Order Type ◽  
Distribution Functions ◽  
Heating Process ◽  
Initial Model ◽  
First Order

The heating process of zigzag silicon carbide nanoribbon (SiCNR) is studied via molecular dynamics (MD) simulation. The initial model contained 10000 atoms is heating from 50K to 6000K to study the structural evolution of zigzag SiCNR. The melting point is defined at 4010K, the phase transition from solid to liquid exhibits the first-order type. The mechanism of structural evolution upon heating is studied based on the radiral distribution functions, coordination number, ring distributions, and angle distributions.

Solvation and ion pair association in aqueous metal sulfates: Interpretation of NDIS raw data by isobaric–isothermal molecular dynamics simulation

2010 ◽  
Vol 75 (4) ◽  
pp. 405-424 ◽  
Author(s):  
Ariel A. Chialvo ◽  
J. Michael Simonson
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ion Pair ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Ambient Conditions ◽  
Order Difference ◽  
Weighted Distribution ◽  
First Order ◽  
Cation Charge

We analyzed the solvation behavior of aqueous lithium, nickel, and ytterbium sulfates at ambient conditions in terms of the relevant radial distributions functions and the corresponding first-order difference of the sulfur-site neutron-weighted distribution functions generated by isothermal-isobaric molecular dynamics simulation. We determined the partial contributions to the neutron-weighted distribution functions, to identify the main contributing peaks of the corresponding radial distribution functions, and the effect of the contact ion-pair configuration on the resulting water’s hydrogen coordination around the sulfate’s sulfur site. Finally, we assessed the extent of the ion-pair formation according to Poirier–DeLap formalism and highlighted the significant increase of the ion-pair association exhibited by these salts with cation charge.

Screening two dimensional materials for the transportation and delivery of diverse genetic materials

Nanoscale ◽  
2020 ◽  
Vol 12 (2) ◽  
pp. 703-719 ◽  
Author(s):  
Titas Kumar Mukhopadhyay ◽  
Ayan Datta
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Boron Nitride ◽  
Nucleic Acids ◽  
Hexagonal Boron Nitride ◽  
Dynamics Simulation ◽  
Two Dimensional ◽  
Classical Molecular Dynamics ◽  
Two Dimensional Materials

Classical molecular dynamics simulation was employed for the benchmarking of h2D-C2N, graphene and hexagonal boron nitride (h-BN) toward the adsorption, preservation and targeting of various classes of nucleic acids and the delivery phenomena was theoretically modelled.

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