Ultralow-energy amorphization of contaminated silicon samples investigated by molecular dynamics

• Grégoire R. N. Defoort-Levkov,
• Alan Bahm and
• Patrick Philipp

Beilstein J. Nanotechnol. 2023, 14, 834–849, doi:10.3762/bjnano.14.68

• . Our aim is to determine the optimal conditions to reduce damage formation near the surface while also retaining a high degree of contaminant removal. All bombardments have been simulated using a reactive force field (ReaxFF) [27][28][29] and the molecular dynamics (MD) code LAMMPS [30][31]. While low

• previous article [26]. To summarize, they are composed of a set of two interatomic potentials. One is the reactive force field (ReaxFF) [29] designed to compute the bonds between silicon, oxygen, and hydrogen atoms, as well as to compute the distribution of partial charges to model the formation and

Transferability of interatomic potentials for silicene

• Marcin Maździarz

Beilstein J. Nanotechnol. 2023, 14, 574–585, doi:10.3762/bjnano.14.48

• -dependent interatomic potential (EDIP) fitted to various bulk phases and defect structures of Si ReaxFF [41]: the reactive force-field (ReaxFF) fitted to a training set of DFT data that pertain to Si/Ge/H bonding environments COMB [42]: the charge optimized many-body (COMB) potential fitted to a pure

Influence of water contamination on the sputtering of silicon with low-energy argon ions investigated by molecular dynamics simulations

• Grégoire R. N. Defoort-Levkov,
• Alan Bahm and
• Patrick Philipp

Beilstein J. Nanotechnol. 2022, 13, 986–1003, doi:10.3762/bjnano.13.86

• simulations to study the sputtering of a surface with water contamination by sub-500 eV ions. The information of interest is the chemical reactions occurring at and below the sample surface, as well as the mixing of the contaminant layer into the sample. The ReaxFF reactive force field is used in this work

Effect of lubricants on the rotational transmission between solid-state gears

• Huang-Hsiang Lin,
• Jonathan Heinze,
• Alexander Croy,
• Rafael Gutiérrez and
• Gianaurelio Cuniberti

Beilstein J. Nanotechnol. 2022, 13, 54–62, doi:10.3762/bjnano.13.3

• ], which cannot be captured by a Lennard-Jones plane as used in our simulations. To further investigate those open questions, a more powerful pair potential such as the reactive force field (ReaxFF) [66] or a deep learning force field [67] approach might be suitable to address the problem. Finally, we hope

Graphynes: an alternative lightweight solution for shock protection

• Kang Xia,
• Haifei Zhan,
• Aimin Ji,
• Jianli Shao,
• Yuantong Gu and
• Zhiyong Li

Beilstein J. Nanotechnol. 2019, 10, 1588–1595, doi:10.3762/bjnano.10.154

• reported for GYs using reactive force field (ReaxFF) potential calculations [15]. These results indicate excellent mechanical properties of GYs compared with conventional engineering materials [18][19][20][21]. Therefore, considering their low density, it is of great interest to investigate the application

Atomic-level characterization and cilostazol affinity of poly(lactic acid) nanoparticles conjugated with differentially charged hydrophilic molecules

• María Francisca Matus,
• Martín Ludueña,
• Cristian Vilos,
• Iván Palomo and
• Marcelo M. Mariscal

Beilstein J. Nanotechnol. 2018, 9, 1328–1338, doi:10.3762/bjnano.9.126

• ; reactive force field; Introduction In recent years, the use of drug delivery systems based on polymeric nanoparticles (NPs) has generated innovative therapeutic strategies for infection and immune diseases, as well as cancer therapy [1][2][3]. Polymeric NPs have shown significant advantages compared with

• reactive force field (ReaxFF) to prove that the self-assembly process of PLA–PEG NPs is consistent with the experimental method of synthesis [34], investigate the flexibility of polymer chains, and characterize the ability to protect a potential cargo. Docking calculations were employed in order to

• with a novel reactive force field (ReaxFF) [36][37]. This force field considers both covalent and electrostatic interactions by employing a bond-order formalism and a polarizable charge description, enabling depiction of chemical bonding (bond formation and rupture) without expensive quantum mechanics

Double layer effects in a model of proton discharge on charged electrodes

• Johannes Wiebe and
• Eckhard Spohr

Beilstein J. Nanotechnol. 2014, 5, 973–982, doi:10.3762/bjnano.5.111

• behavior cannot be based solely on the electrochemical potential (or surface charge) but needs to resort to the molecular details of the double layer structure. Keywords: electrocatalysis; interfacial electrochemistry; proton discharge; reactive force field; trajectory calculations; Introduction One of

• proton transfer and discharge at charged electrodes on the basis of reactive force field molecular dynamics (MD), which allows us at present to incorporate for a given model the first four of these requirements into a molecular model. As a starting system we chose a simple platinum (111) surface, because

• reactive force field procedure to statistically study the large number of proton transfer pathways by developing empirical valence bond (EVB) force fields for Grotthuss style proton migration and proton discharge at the water/Pt(111) [16][17] and the water/Ag(111) interface [18]. The first EVB models were