scholarly journals Comparative study of graphene-polypyrrole and borophene-polypyrrole composites: molecular dynamics modeling approach

2021 ◽  
Vol 9 (3) ◽  
pp. 311-322 ◽  
Author(s):  
Oladipo Folorunso ◽  
Yskandar Hamam ◽  
Rotimi Sadiku ◽  
Suprakas Sinha Ray ◽  
Gbolahan Joseph Adekoya
Keyword(s):  
Molecular Dynamics ◽  
Interaction Energy ◽  
Binary Systems ◽  
Temperature Stability ◽  
Effect Of Temperature ◽  
Dynamics Modeling ◽  
Interfacial Energies ◽  
Molecular Dynamics Modeling ◽  
Bonding Interaction ◽  
Dynamics Simulations

In the search for the solution to energy storage problems, this study investigates the interfacial energy interaction and temperature stability of the composites made of polypyrrole-graphene-borophene (PPy-Gr-Bon) by using molecular dynamics simulations. From the calculated thermodynamics and interfacial energies of the system, comparisons between the ternary and the binary-binary systems were made. The materials in the entity show a good degree of temperature stability to a dynamic process at 300, 350, 400, and 450 K. Moreso, at 300 K, the interaction energy of PPy-Gr, PPy-Bon, and PPy-Gr-Bon are: -5.621e3 kcal/mol, -26.094e3 kcal/mol, and -28.206e3 kcal/mol respectively. The temperature stability of the systems is in the order of: PPy-Gr-Bon > PPy-Bon > PPy-Gr. The effect of temperature on the interaction energy of the systems was also investigated. The ternary system showed higher stability as the temperature increased. In addition, the radial distribution function computed for the three systems revealed that there is a strong, but non-chemical bonding interaction between PPy-Gr-Bon, Bon-PPy, and Gr-PPy. By considering the excellent mechanical properties of PPy-Gr-Bon and the already established high electrical conductivity and chemical stability of Gr, Bon and PPy, their composite is therefore suggested to be considered for the manufacturing of electrochemical electrodes.

Combined NMR and molecular dynamics modeling study of transport properties in sulfonamide based deep eutectic lithium electrolytes: LiTFSI based binary systems

2016 ◽  
Vol 18 (9) ◽  
pp. 6657-6667 ◽  
Author(s):  
Allen D. Pauric ◽  
Ion C. Halalay ◽  
Gillian R. Goward
Keyword(s):  
Molecular Dynamics ◽  
Transport Properties ◽  
Binary Systems ◽  
Electrolyte Solutions ◽  
Electrochemical Stability ◽  
Li Ion Batteries ◽  
Dynamics Modeling ◽  
Molecular Dynamics Modeling ◽  
Li Ion ◽  
Modeling Study

The trend toward Li-ion batteries operating at increased (>4.3 V vs. Li/Li+) voltages requires the development of novel classes of lithium electrolytes with electrochemical stability windows exceeding those of LiPF6/carbonate electrolyte solutions.

scholarly journals Molecular dynamics modeling of the Vibrio cholera Na+-translocating NADH:quinone oxidoreductase NqrB–NqrD subunit interface

2021 ◽  
Author(s):  
Alexander Dibrov ◽  
Muntahi Mourin ◽  
Pavel Dibrov ◽  
Grant N. Pierce
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamics Modeling ◽  
Nadh:Quinone Oxidoreductase ◽  
Molecular Dynamics Modeling ◽  
Subunit Interface ◽  
Manual Methods ◽  
The Stability ◽  
Dynamics Simulations

AbstractThe Na+-translocating NADH:quinone oxidoreductase (Na+-NQR) is the major Na+ pump in aerobic pathogens such as Vibrio cholerae. The interface between two of the NQR subunits, NqrB and NqrD, has been proposed to harbor a binding site for inhibitors of Na+-NQR. While the mechanisms underlying Na+-NQR function and inhibition remain underinvestigated, their clarification would facilitate the design of compounds suitable for clinical use against pathogens containing Na+-NQR. An in silico model of the NqrB–D interface suitable for use in molecular dynamics simulations was successfully constructed. A combination of algorithmic and manual methods was used to reconstruct portions of the two subunits unresolved in the published crystal structure and validate the resulting structure. Hardware and software optimizations that improved the efficiency of the simulation were considered and tested. The geometry of the reconstructed complex compared favorably to the published V. cholerae Na+-NQR crystal structure. Results from one 1 µs, three 150 ns and two 50 ns molecular dynamics simulations illustrated the stability of the system and defined the limitations of this model. When placed in a lipid bilayer under periodic boundary conditions, the reconstructed complex was completely stable for at least 1 µs. However, the NqrB–D interface underwent a non-physiological transition after 350 ns.

Toward Rational Design of Fast Ion Conductors: Molecular Dynamics Modeling of Interfaces of Nanoscale Planar Heterostructures

2002 ◽  
Vol 17 (7) ◽  
pp. 1686-1691 ◽  
Author(s):  
J-J. Liang ◽  
P.W-C. Kung
Keyword(s):  
Molecular Dynamics ◽  
Ionic Conductivity ◽  
Periodic Boundary Condition ◽  
Rational Design ◽  
Periodic Boundary ◽  
Dynamics Modeling ◽  
Molecular Dynamics Modeling ◽  
Conductivity Increase ◽  
Dynamics Simulations ◽  
Fast Ion

Increased ionic conductivity at nanoscale planar interfaces of the CaF2|BaF2 system was successfully modeled using molecular dynamics simulations. A criterion was established to construct simulation cells containing any arbitrarily lattice-mismatched interfaces while permitting periodic boundary condition. The relative (to the bulk) ionic conductivity increase at the 111 (CaF2)|111 (BaF2) interface was qualitatively reproduced. Higher conductivity, by a factor of 7.6, was predicted for the 001 (CaF2)|001 (BaF2) interface. A crystalline nanocomposite of the CaF2|BaF2 system, in which the [001] morphology is encouraged and crystallite dimensions are approximately 4 nm, was proposed to give ionic conductivity approaching that predicted for the 001 (CaF2)|001 (BaF2) interface.

scholarly journals Molecular dynamics modeling ofPseudomonas aeruginosaouter membranes

2018 ◽  
Vol 20 (36) ◽  
pp. 23635-23648 ◽  
Author(s):  
Ao Li ◽  
Jeffrey W. Schertzer ◽  
Xin Yong
Keyword(s):  
Molecular Dynamics ◽  
Pseudomonas Aeruginosa ◽  
Molecular Dynamics Simulations ◽  
Lipid Membranes ◽  
Structural Information ◽  
Dynamics Modeling ◽  
Biologically Relevant ◽  
Molecular Dynamics Modeling ◽  
Dynamics Simulations

All-atom molecular dynamics simulations provide important structural information of asymmetric lipid membranes that are biologically relevant toPseudomonas aeruginosa.

Mixtures of CO2-SF6 as Working Fluids for Geothermal Plants

2011 ◽  
Author(s):  
Adrian S. Sabau ◽  
Hebi Yin ◽  
Steven J. Pawel ◽  
Miroslaw Gruszkiewicz ◽  
Joanna McFarlane ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Geothermal Energy ◽  
Thermodynamic Cycle ◽  
Rankine Cycle ◽  
Energy Utilization ◽  
Dynamics Modeling ◽  
Reservoir Temperature ◽  
Working Fluids ◽  
Molecular Dynamics Modeling ◽  
Dynamics Simulations

In this paper, mixtures of CO2 and SF6 were evaluated as working fluids for geothermal plants based on property measurements, molecular dynamics modeling, thermodynamic cycle analysis, and materials compatibility assessment. The CO2 - SF6 was evaluated for a reservoir temperature of 160°C. Increasing the efficiency for these low reservoir sources will increase the options available for geothermal energy utilization in more sites across the country. The properties for the mixtures were obtained either from thermodynamic property measurements and molecular dynamics simulations. Optimum compositions of the CO2 - SF6 were identified for a well reservoir temperature and a given water-cooling condition. Concerning the global warming potential, it was estimated that the equivalent CO2 emissions per 1kWh for a Rankine cycle operating with 100% SF6 would be approximately of 7.6% than those for a coal-fired power plant.

Molecular Dynamics Modeling of Thermal Conductance at Atomically Clean and Disordered Silicon/Aluminum Interfaces

2011 ◽  
Author(s):  
Woon Ih Choi ◽  
Kwiseon Kim ◽  
Sreekant Narumanchi
Keyword(s):  
Molecular Dynamics ◽  
Density Functional ◽  
Heat Dissipation ◽  
Phonon Scattering ◽  
Thermal Conductance ◽  
Recent Experimental Data ◽  
Dynamics Modeling ◽  
Classical Molecular Dynamics ◽  
Molecular Dynamics Modeling ◽  
Dynamics Simulations

Thermal resistance between layers impedes effective heat dissipation in electronics packaging applications. Thermal conductance for clean and disordered interfaces between silicon (Si) and aluminum (Al) was computed using realistic Si/Al interfaces and classical molecular dynamics with the modified embedded atom method potential. These realistic interfaces, which include atomically clean as well as disordered interfaces, were obtained using density functional theory. At 300 K, the magnitude of interfacial conductance due to phonon-phonon scattering obtained from the classical molecular dynamics simulations was approximately five times higher than the conductance obtained using analytical elastic diffuse mismatch models. Interfacial disorder reduced the thermal conductance due to increased phonon scattering with respect to the atomically clean interface. Also, the interfacial conductance, due to electron-phonon scattering at the interface, was greater than the conductance due to phonon-phonon scattering. This suggests that phonon-phonon scattering is the bottleneck for interfacial transport at the semiconductor/metal interfaces. The molecular dynamics modeling predictions for interfacial thermal conductance for a 5 nm disordered interface between Si/Al are in-line with recent experimental data in the literature.

scholarly journals Molecular Dynamics Modeling of the Mechanical Behavior of Metallic Multilayers

1993 ◽  
Vol 308 ◽  
Author(s):  
James Belak ◽  
David B. Boercker
Keyword(s):  
Molecular Dynamics ◽  
Poisson Ratio ◽  
Uniaxial Stress ◽  
Interlayer Spacing ◽  
Metallic Multilayers ◽  
Dynamics Modeling ◽  
Equal Concentration ◽  
Molecular Dynamics Modeling ◽  
Out Of Plane ◽  
Dynamics Simulations

ABSTRACTConstant-stress molecular dynamics simulations are used to study the mechanical properties of equal concentration Cu-Ni (111) metallic multilayers of repeat lengths 0.4–5.0 nm. Uniaxial stress is applied along the close-packed [110] and perpendicular to the close-packed [112] directions within the (111) plane. The observed elastic modulus does not display a super-modulus effect as observed in experimental bulge tests for the biaxial modulus. However, both the average interlayer spacing and the out-of-plane Poisson ratio display anomalous effects for multilayer repeat lengths below about two nanometers.

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