We performed ReaxFF reactive molecular dynamics simulations to investigate the inception mechanism of TTIP precursor droplet conversion Ti-containing clusters in 1000 K–2500 K with or without gaseous O2 molecules. A new Ti/C/H/O force field has been developed. Key intermediate titanium species and initial decomposition pathways are identified. The effects temperature, concentration high-tempera...

Diamondoids are promising materials for applications in catalysis and nanotechnology. Since many of their aqueous environments, to understand function it is essential know the structure dynamics water molecules first hydration shells. In this study, we adapt a reactive force field (ReaxFF) atomistically resolved molecular simulations hydrated diamondoids characterize interfacial structure. We p...

An atomistic modeling tool is essential to an in-depth understanding upon surface reactions of transition metal dichalcogenides (TMDs), such as molybdenum disulfide (MoS 2 ), with the presence compositing agents, including Ti and Au, under different environmental exposures. We report a new ReaxFF reactive force field parameter set for Mo, Ti, O, S, H interactions. apply in series molecular dyna...

body's iterative force-field computer program has been used to calculate strain energies in cyclooctanone (i). 348 mhz 1h nmr spectra of (i) have been investigated over the temperature range of 25° to -160°c. two conformation processes affect the 1h nmr spectrum of (i). iterative force-field calculations on the conformations and conformational interconversion paths of (i) give results consisten...

aquaporins are integral membrane proteins from a larger family of major intrinsic proteins that formpores in the membrane of biological cells. aquaporins form tetramers in the cell membrane with eachmonomer acting as a water channel.in this research, the aqp4 tetramer was modeled from its pdbstructure file, then, we have performed the intraction of aquaporin4 in different temperatures (298k,300...

The initial formation cycles are critical to the performance of a lithium-ion battery (LIB), particularly in case silicon anodes, where high surface area and extreme volume expansion during cycling make susceptible detrimental side reactions with electrolyte. solid electrolyte interface (SEI) that is formed these serves protect anode from continued reaction electrolyte, its composition reflects...

In this paper, the atomic structures of sodium aluminosilicate hydrate (N–A–S–H) gels with different Si/Al ratios are studied by molecular dynamics simulation. An N–A–S–H gel model was obtained from polymerization Si(OH)4 and Al(OH)3 monomers use a reactive force field (ReaxFF). The simulated structural features, such as bond length, angle, X-ray diffraction pattern structure in good accordance...

HFO1234ze(E) is an environmentally friendly SF6 substitute gas with prominent application potential. To suppress the generation of solid decomposition products, which may cause great hazards to gas–solid insulation strength, a mixing scheme screening method based on reactive force field (ReaxFF) molecular dynamics (MD) simulation was innovatively proposed. The results show that inhibitory effec...

Using the molecular dynamics (MD) simulations with ReaxFF potential, two different types of PFPE lubricants (Ztetraol and ZTMD) are prepared on a-C film, SiO2 particles adsorbed onto at room temperature. From simulation results, it is observed that increase stiffness leading to less airshear displacement. Since Ztetraol has higher mobility lower viscosity than ZTMD, penetrate deeper into lubric...

Reactive force fields provide an affordable model for simulating chemical reactions at a fraction of the cost quantum mechanical approaches. However, classically accounting reactivity often comes expense accuracy and transferability, while computational is still large relative to nonreactive fields. In this Perspective, we summarize recent efforts improving performance reactive in these three a...