In this manuscript, we use a combination of Car–Parrinello molecular dynamics (CPMD) and ReaxFF reactive molecular dynamics (ReaxFF-MD) simulations to study the brown coal–water interactions and coal oxidation. Our Car–Parrinello mo...
Exfoliation of layered materials is an important technique for preparing atomic-layer materials. To provide fundamental mechanistic insights for optimizing this process, we investigated the exfoliation process of nano graphite using molecular dynamic...
OH* generated through plasma catalysis offers several advantages, including a long survival time, high modification efficiency, and environmental friendliness. Consequently, a plasma-assisted polishing technology has rapidly developed. Previous studi...
A significant challenge during the polymer-to-ceramic pyrolysis conversion is to understand the polymer-to-ceramic atomic evolution and correlate the composition changes with the precursor molecular structures, pyrolysis conditions, and resulting cer...
Mesophase pitch is regarded as a profoundly promising candidate for the production of advanced carbon-based multifunctional materials such as carbon fibers, carbon microspheres, and carbon foams owing to its excellent intrinsic properties. Consequent...
The effect of crystal seeds on calcium carbonate (CaCO3) cluster formation in aqueous solution is of interest in the fields of geochemistry, inorganic chemistry, atmospheric science, biomedicine, biomineralization, and tissue engineering. Due to an i...
The performance of a desalination membrane depends on a specific pore size suitable for both water permeability and salt rejection. To increase membrane permeability, the applied pressure should be increased, which creates the need to improve membran...
As an important new flame retardant, zinc stannate (ZS) shows wide application prospects due to its many advantages. However, the flame retardant mechanism of composites made with polymer combined with ZS is still unclear. In particular, there is a l...
Atomic oxygen (AO), which is one of the most predominant and conspicuous space environmental factors in the low earth orbit, leads to severe deterioration of polymeric materials in spacecraft. The AO flux density and ambient temperature vary while a...
The relationship between structure and reactivity plays a dominant role in water dissociation on the various TiO2 crystallines. To observe the adsorption and dissociation behavior of H2O, the reaction force field (ReaxFF) is used to investigate the d...
We report a reactive molecular dynamic (ReaxFF-MD) study using the newly parameterized ReaxFF-lg reactive force field to explore the initial decomposition mechanism of 3-Nitro-1,2,4-triazol-5-one (NTO) under shock loading (shock velocity >6 km/s)....
The combination of Al nanoparticles (ANPs) as fuel and H2O2 as oxidizer is a potential green space propellant. In this research, reactive force field molecular dynamics (ReaxFF-MD) simulations were used to study the influence of water addition on the...
Molecular insights into graphene-catalyst surface interactions can provide useful information for the efficient design of copper current collectors with graphitic anode interfaces. As graphene bending can affect the local electron density, it should...
Biochar is a carbon-rich solid produced during the thermochemical processes of various biomass feedstocks. As a low-cost and environmentally friendly material, biochar has multiple significant advantages and potentials, and it can replace more expens...
Cellulosic insulation paper is usually used in oil-immersed transformer insulation systems. In this study, the molecular dynamics method based on reaction force field (ReaxFF) was used to simulate the pyrolysis process of a cellobiose molecular model...
The interface of two solids in contact introduces a thermal boundary resistance (TBR), which is challenging to measure from experiments. Besides, if the interface is reactive, it can form an intermediate recrystallized or amorphous region, and extra...
Intergranular corrosion is the most common corrosion phenomenon in Fe-based alloys. To better understand the mechanism of intergranular corrosion, the influence of grain boundaries on Fe-H2O interfacial corrosion was studied using molecular dynamics...
1,3,3-Trinitroazetidine (TNAZ) has good thermal stability and low shock sensitivity, among other properties, and it has broad prospects in insensitive ammunition applications. In this study, a molecular dynamics calculation based on the ReaxFF-lg for...
The paper/oil system is the main component of transformer insulation. Indicator plays a vital role in assessing the aging condition of local hot spots of transformer insulation paper. The cellulosic insulating paper is mainly composed of cellobiose....
Energetic molecular crystals are widely applied for military and civilian purposes, and molecular forcefields (FF) are indispensable for treating the microscopic issues therein. This article reviews the three types of molecular FFs that are applied w...
Flue gas produced by biomass fuel combustion contains various chlorine-containing substances and is an important factor causing biomass boiler corrosion. The corrosion processes of chlorine, hydrogen chloride and water on iron covered with an intact/...
EPI-X4, an endogenous peptide inhibitor, has exhibited potential as a blocker of CXCR4—a G protein-coupled receptor. This unique inhibitor demonstrates the ability to impede HIV-1 infection and halt CXCR4-dependent processes such as tumor cell...
As an emerging environmentally friendly fuel, biodiesel has excellent fuel properties comparable to those of petrochemical diesel. Oleic acid methyl ester, as the main component of biodiesel, has the characteristics of high cetane number and low emis...
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As the solid waste by-product from the delayed coking process, high-sulfur petroleum coke (HSPC), which is hardly used for green utilization, becomes a promising raw material for Hg0 removal from coal-fired flue gas. The effects of the physical&ndash...
Nano-aluminum (nAl), characterized by its high combustion enthalpy and enhanced reactivity, serves as a critical component in advanced energetic materials like solid propellants and micro-ignition devices. However, the atomic-scale mechanisms governi...
Cyclohexane-containing semi-aromatic polyamides (c-SaPA) exhibit excellent comprehensive properties. Existing studies predominantly focus on synthesis and modification, while fundamental investigations into pyrolysis mechanisms remain limited, which...
Kapton film is a polymeric material widely used on low-Earth-orbit (LEO) spacecraft surfaces. In the LEO environment, atomic oxygen (AO) is spaceflight materials’ most destructive environmental factor. The erosion mechanism of AO on Kapton film...
Dinitropyrazole is an important structure for the design and synthesis of energetic materials. In this work, we reported the first comparative thermal studies of two representative dinitropyrazole-based energetic materials, 4-amino-3,5-dinitropyrazol...
A novel 2D carbon allotrope, pentagraphyne (PG-yne), was introduced in a recent theoretical study. This unique structure is derived from pentagraphene by incorporating acetylenic linkages between sp
The thermal decomposition mechanism of a meta-aramid fiber was simulated at the atomic level using the ReaxFF reactive force field. The simulation results indicated that the main initial decomposition positions of the meta-aramid fiber elements were...
Lignin is the second-largest renewable resource in nature, second only to cellulose. Lignin is one of the most significant components of biomass, and it determines the behaviour of biomass in many thermochemical processes. However, limited studies ha...
In order to study the role of metal sodium in the spray pyrolysis of biomass tar, this paper designs a sodium-containing naphthalene pyrolysis system (NSS) and a pure naphthalene pyrolysis system (PNS) using naphthalene as the carbon source and sodiu...
Early hydration of tricalcium silicate (C3S) has received great attention over the years due to the increased use of composite cement with a reduced number of clinker phases, especially the addition of what should be very reactive C3S to guarantee ea...
Scalable and low-cost graphene synthesis remains a critical challenge for applications in energy storage, sensing, and beyond. Laser-induced graphene (LIG), produced by the rapid local carbonization of polymers like polyimide using laser irradiation,...
Degradation of polyethylene and polystyrene was studied theoretically using reactive molecular dynamics based on the ReaxFF force field. The degradation reactions were carried out on nanoparticles (approximately 2 nm in diameter) composed of ideal lo...
Carbon-based materials have garnered significant attention since the groundbreaking synthesis of graphene. The exploration of novel 2D carbon allotropes has led to the discovery of materials with intrinsic properties distinct from graphene. Within th...
The impact on the mechanical properties of an epoxy resin reinforced with pristine graphene nanoplatelets (GNP), highly concentrated graphene oxide (GO), and functionalized graphene oxide (FGO) has been investigated in this study. Molecular dynamics...
The earliest stages of annealing of graphitizable anthracene coke and non-graphitizable sucrose char were observed by rapid heating with a CO2 laser. Structural transformations were observed with transmission electron microscopy. Anthracene coke and...
Polyamines have become important chemical components used in several integrated circuit manufacturing processes, such as etching, chemical mechanical polishing (CMP), and cleaning. Recently, researchers pointed out that polyamines can be excellent en...
Pyrolysis of styrene-butadiene rubber receives renewed attention due to its application in tackling the waste tire disposal problem while allowing energy recovery. The density functional theory calculation (DFT) and ReaxFF molecular dynamics simulati...
Through molecular dynamics (MD) simulations with ReaxFF potential, the effects of chemical contaminants on the mechano-chemical properties and tribological performance of perfluoropolyether (PFPE) lubricants were investigated. For the two types of co...
Microcracks inevitably appear on the SiC wafer surface during conventional thinning. It is generally believed that the damage-free surfaces obtained during chemical reactions are an effective means of inhibiting and eliminating microcracks. In our pr...
Coal tar, a by-product of the pyrolysis of coal, is rich in aromatic compounds that have the potential to facilitate the synthesis of graphene, a high-quality carbon material, via low-temperature chemical vapor deposition (CVD). This approach offers...
A major concern in the modern cement industry is considering how to minimize the CO2 footprint. Thus, cements based on belite, an impure clinker mineral (CaO)2SiO2 (C2S in cement chemistry notation), which forms at lower temperatures, is a promising...
Polylactic acid (PLA) is a widely used bioresorbable polymer in medical devices owing to its biocompatibility, bioresorbability, and biodegradability. It is also considered a sustainable solution for a wide variety of other applications, including pa...
In this study, the Density Functional Theory (DFT) Calculations for Molecules and Clusters—ADF module is employed to model carbon-supported nickel catalysts and lignin monomers, integrating the ReaxFF module to simulate molecular dynamics under...
In order to study the microscopic reaction mechanism and kinetic model of Al/PTFE, a reactive force field (ReaxFF) was used to simulate the interface model of the Al/PTFE system with different oxide layer thicknesses (0 Å, 5 Å, 10 Å...
High thermal conductivity insulating materials with excellent comprehensive properties can be obtained by doping boron nitride nanosheets (BNNSs) into polyimide (PI). To study the microscopic mechanism of composite material decomposition in an actual...
Organic contaminants on optical components critically impair intense laser systems. Oxygen plasma cleaning is a promising non-contact method, yet the mechanism by which the initial kinetic energy of reactive oxygen species assists chemically driven r...
We report a novel atomistic model of carbide-derived carbons (CDCs), which are nanoporous carbons with high specific surface areas, synthesis-dependent degrees of graphitization, and well-ordered, tunable porosities. These properties make CDCs viable...
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