• Proceedings of the Korean Vacuum Society Conference
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• 2010.08a
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• pp.93-93
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• 2010

In this talk, I will introduce a reactive force field (ReaxFF) molecular dynamics (MD) simulation. In contrast to common MD simulations with empirical FFs, we can predict chemical reactions (bond breaking and formation) in large scale systems with the ReaxFF simulation where all of the ReaxFF parameters are from quantum mechanical calculations such as density functional theory to provide high accuracy. Accordingly, the ReaxFF simulation provides both accuracy of quantum mechanical calculations and description of large scale systems of atomistic simulations at the same time. Here, I will first discuss a theory in the ReaxFF including the differences from other empirical FFs, and then show several applications for studying chemical reactions of SiHx radicals on Si surfaces, which is an important issue in Si process.

• Journal of the Korean Chemical Society
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• v.64 no.2
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• pp.61-66
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• 2020

In this study, we investigate the structural and electronic properties of copper oxide clusters, Cu_nO_n (n = 9 - 15). To find the lowest energy structures of copper oxide clusters, we use ReaxFF and density functional theory calculations. We calculate many initial copper oxide clusters using ReaxFF quickly. Then we calculate the lowest energy structures of copper oxide clusters using B3LYP/LANL2DZ model chemistry. We examine the atomization energies per atom, average bond angles, Bader charges, ionization potentials, and electronic affinities of copper oxide clusters. In addition, the second difference in energies is investigated for relative energies of copper oxide clusters.

• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.160.2-160.2
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• 2014

Recently silicon has attracted intense interest as a promising anode material of lithium-ion batteries due to its extremely high capacity of 4200 mA/g (for Li4.2Si) that is much higher than 372 mAh/g (for LiC6) of graphite. However, it seriously suffers from large volume change (even up to 300%) of the electrode upon lithiation, leading to its pulverization or mechanical failure during lithiation/delithiation processes and the rapid capacity fading. To overcome this problem, Si nanowires have been considered. Use of such Si nanowires provides their facile relaxation during lithiation/delithiation without mechanical breaking. To design better Si electrodes, a study to unveil atomic-scale mechanisms involving the volume expansion and the phase transformation upon lithiation is critical. In order to investigate the lithiation mechanism in Si nanowires, we have developed a reactive force field (ReaxFF) for Si-Li systems based on density functional theory calculations. The ReaxFF method provides a highly transferable simulation method for atomistic scale simulation on chemical reactions at the nanosecond and nanometer scale. Molecular dynamics (MD) simulations with the ReaxFF reproduces well experimental anisotropic volume expansion of Si nanowires during lithiation and diffusion behaviors of lithium atoms, indicating that it would be definitely helpful to investigate lithiation mechanism of Si electrodes and then design new Si electrodes.

• Composites Research
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• v.37 no.5
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• pp.416-421
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• 2024

Satellites operating in low Earth orbit environments (400~700 km) are constantly subjected to severe thermal cycles, ultraviolet radiation, and collisions with atomic oxygen (AO), which might cause continuous damage. Particularly, collisions with AO oxidize and erode polymer matrices, reducing surface mass and degradation of material properties. Therefore, to analyze these effects, Reax-FF molecular dynamics simulations were adopted. More than qualitative studies of mass loss due to AO interactions between materials in the previous NVE analysis, we quantified erosion rates as a function of temperature within the operational range of actual satellites (200 K~400 K) using NVT analysis. We also analyzed changes in reaction patterns occurring on the surface and effects due to polymer phase transitions.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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• pp.300-300
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• 2011

Si oxidation is a key process in developing silicon devices, such as highly integrated metal-oxide-semiconductor (MOS) transistors and antireflection-coating (ARC) on solar cell substrate. Many experimental and theoritical studies have been carried out for elucidating oxidation processes and adsorption structure using ab initio total energy and electronic structure calcultaions. However, the initial oxidation processes at step edge on vicinal Si surface have not been studied using the ReaxFF reactive force field. In this work, strucutural change, charge distribution of oxidized Si throughout the depth from Si surface were observed during oxidation processes on vicinal Si(001) surface inclined by $10.5^{\circ}$ of miscut angle toward [100]. Adsorption energys of step edge and flat terrace were calculated to compare the oxidation reaction at step edge and flat terrace on Si surface.

• Journal of the Korean Society of Propulsion Engineers
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• v.19 no.6
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• pp.54-63
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• 2015

We present a microscopic understanding of the chemical erosion due to combustion product on the nozzle throat using molecular dynamics simulations. The present erosion process consists of molecule-addition step and equilibrium step. First, either $CO_2$ or $H_2O$ are introduced into the system with high velocity to provoke the collision with graphite surface. Then, the equilibrium simulation is followed. The collision-included dissociation and its influence on the erosion is emphasized and the present molecular observations are compared with the macroscopic chemical reaction model.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.358-358
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• 2010

Ion beam bombardment at low energy forms nanosize patterns such as ripples, dots or wrinkles on the surface of polymers in ambient temperature and pressure. It has been known that the ion beam can alter the polymer surface that induces skins stiffer or the density higher by higher compressive stress or strain energies associated with chain scissions and crosslinks of the polymer. Atomic scale structure evolution in polymers is essential to understand a stress generation mechanism during the ion beam bombardment, which governs the nanoscale surface structure evolution. In this work, Molecular Dynamics (MD) simulations are employed to characterize the phenomenon occurred in bombardment between the ion beam and polymers that forms nanosize patterns. We investigate the structure evolution of Low Density Polyethylene (LDPE) at 300 K as the polymer is bombarded with Argon ions having various kinetic energies ranging from 100 eV to 1 KeV with 50 eV intervals having the fluence of $1.45\;{\times}\;1014 #/cm2$. These simulations use the Reactive Force Field (ReaxFF), which can mimic chemical covalent bonds and includes van der Waals potentials for describing the intermolecular interactions. The results show the details of the structural evolution of LDPE by the low energy Ar ion bombardment. Analyses through kinetic and potential energy, number of crosslinks and chain scissions, level of local densification and motions of atoms support that the residual strain energies on the surface is strongly associated with the number of crosslinks or scissored chains. Also, we could find an optimal Ar ion beam energy to make crosslinks well.