A review of metal-organic frameworks and polymers in mixed matrix membranes for CO₂ capture

• Charlotte Skjold Qvist Christensen,
• Nicholas Hansen,
• Mahboubeh Motadayen,
• Nina Lock,
• Martin Lahn Henriksen and
• Jonathan Quinson

Beilstein J. Nanotechnol. 2025, 16, 155–186, doi:10.3762/bjnano.16.14

Mechanistic insights into endosomal escape by sodium oleate-modified liposomes

• Ebrahim Sadaqa,
• Satrialdi,
• Fransiska Kurniawan and
• Diky Mudhakir

Beilstein J. Nanotechnol. 2024, 15, 1667–1685, doi:10.3762/bjnano.15.131

• measuring the colocalization of labeled liposomes with lysosomal markers, quantified using Pearson’s correlation coefficient. Lipid mixing assays assessed the potential fusogenic effect, and molecular dynamics (MD) simulations explored the interactions of protonated sodium oleate (SO) with the endosomal

• complexes with liposomal components, enhancing both liposome stability and drug encapsulation. To gain deeper insight into the mechanisms underpinning SO’s potential as an endosomal escape agent, molecular dynamics (MD) simulations have emerged as an indispensable computational tool. These simulations

Integrating high-performance computing, machine learning, data management workflows, and infrastructures for multiscale simulations and nanomaterials technologies

• Fabio Le Piane,
• Mario Vozza,
• Matteo Baldoni and
• Francesco Mercuri

Beilstein J. Nanotechnol. 2024, 15, 1498–1521, doi:10.3762/bjnano.15.119

• molecules based on force-field molecular dynamics (MD). While simple, this workflow exhibits the main features of more complex simulations. The consistent representation of this workflow within MAMBO can therefore be instructive of the approach pursued and gives possible hints of the ability to formalize

Interaction of graphene oxide with tannic acid: computational modeling and toxicity mitigation in C. elegans

• Romana Petry,
• James M. de Almeida,
• Francine Côa,
• Felipe Crasto de Lima,
• Diego Stéfani T. Martinez and
• Adalberto Fazzio

Beilstein J. Nanotechnol. 2024, 15, 1297–1311, doi:10.3762/bjnano.15.105

• mechanisms of toxicity mitigation, we employed a computational workflow that involved studying the interactions between GO and TA at different theoretical levels. Molecular dynamics (MD) simulations were performed using the ReaxFF reactive force field to examine the evolution of TA conformation on the

Atomistic insights into the morphological dynamics of gold and platinum nanoparticles: MD simulations in vacuum and aqueous media

• Evangelos Voyiatzis,
• Eugenia Valsami-Jones and
• Antreas Afantitis

Beilstein J. Nanotechnol. 2024, 15, 995–1009, doi:10.3762/bjnano.15.81

• adapting theories suitable for bulk materials to NPs; examples include the classical nucleation theory [33], phenomenological models [34][35][36], as well as molecular simulations [37][38][39][40]. A molecular dynamics (MD) study of shape transformation and melting of tetrahexahedral Pt NPs has been

Effects of cutting tool geometry on material removal of a gradient nanograined CoCrNi medium entropy alloy

• Yu-Sheng Lu,
• Yu-Xuan Hung,
• Thi-Xuyen Bui and
• Te-Hua Fang

Beilstein J. Nanotechnol. 2024, 15, 925–940, doi:10.3762/bjnano.15.76

• -entropy alloys (MEAs) have attracted extensive attention and research because of their superior mechanical properties, such as higher ductility, strength, and toughness. This study uses molecular dynamics (MD) simulations to investigate the cutting behavior of a gradient nanograined (GNG) CoCrNi MEA

Synthesis of silver–palladium Janus nanoparticles using co-sputtering of independent sources: experimental and theorical study

• Maria J. Martínez-Carreón,
• Francisco Solís-Pomar,
• Abel Fundora,
• Claudio D. Gutiérrez-Lazos,
• Sergio Mejía-Rosales,
• Hector N. Fernández-Escamilla,
• Jonathan Guerrero-Sánchez,
• Manuel F. Meléndrez and
• Eduardo Pérez-Tijerina

Beilstein J. Nanotechnol. 2024, 15, 808–816, doi:10.3762/bjnano.15.67

• 34,467 atoms arranged in a face-centered cubic (fcc) lattice. The atoms of one region of the particle were identified as Ag, while the other region was made of Pd. The model particles underwent a thermalization process with a molecular dynamics (MD) run in the canonical ensemble, at a temperature of 300

Heat-induced morphological changes in silver nanowires deposited on a patterned silicon substrate

• Elyad Damerchi,
• Sven Oras,
• Edgars Butanovs,
• Allar Liivlaid,
• Mikk Antsov,
• Boris Polyakov,
• Annamarija Trausa,
• Veronika Zadin,
• Andreas Kyritsakis,
• Loïc Vidal,
• Karine Mougin,
• Siim Pikker and
• Sergei Vlassov

Beilstein J. Nanotechnol. 2024, 15, 435–446, doi:10.3762/bjnano.15.39

• were then heated to different temperatures in air, and the behavior of suspended as opposed to the adhered part under heating was compared. Experiments are supplemented with molecular dynamics (MD) and finite element method (FEM) simulations. Materials and Methods Preparation of samples Silver NWs with

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

Thermal transport in kinked nanowires through simulation

• Alexander N. Robillard,
• Graham W. Gibson and
• Ralf Meyer

Beilstein J. Nanotechnol. 2023, 14, 586–602, doi:10.3762/bjnano.14.49

• angling of the wire should result in reduced quantities of unrestricted ballistic transport. Gradually increasing the angle effectively reduces the quantity of unobstructed line of sight (LoS) paths from one end of a nanowire to the other. We use molecular dynamics (MD) [25] to study an atomistic approach

Transferability of interatomic potentials for silicene

• Marcin Maździarz

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

• potentials, a series of molecular dynamics (MD) simulations (200 atoms and 10000 timesteps, NVE ensemble) and LAMMPS’s built-in function timesteps/s were used. The results were then normalized relative to the longest run time. Interatomic potentials The parameterizations of the potentials listed below were

• , ReaxFF and MEAM2011, give the best quantitative performance measured by the total mean absolute percentage error (MAPE), see Table 6. Regarding the cost of calculations in terms of relative performance measured as normalized timesteps per second in molecular dynamics (MD) simulations, the EDIP and

• height h (Å), 2D elastic constants Cij (N/m), 2D Kelvin moduli Ki (N/m), mean absolute percentage error (MAPE) (%), and relative performance measured as normalized timesteps/second in molecular dynamics (MD) simulation. Supporting Information Crystallographic Information Files (CIF) for polymorphs of

Bending and punching characteristics of aluminum sheets using the quasi-continuum method

• Man-Ping Chang,
• Shang-Jui Lin and
• Te-Hua Fang

Beilstein J. Nanotechnol. 2022, 13, 1303–1315, doi:10.3762/bjnano.13.108

• , since it is very challenging to experimentally control every parameter in the nanoscale, the atomistic computational simulation methods are often used. The most commonly used simulation method is molecular dynamics (MD), which has been conducted to investigate many nanoscale processes [22][23]. Although

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

• by molecular dynamics (MD) simulations how one of the most commonly found residual contaminations in vacuum chambers (i.e., water adsorbed on a silicon surface) influences sputtering by 100 eV argon ions. The incidence angle was changed from normal incidence to close to grazing incidence. For the

• extreme cases. Nowadays, very little is known about the influence of contaminations on the amorphization process under ion irradiation. Thanks to molecular dynamics (MD) simulations, a wide range of materials properties and process parameters can be reproduced [27][28][29]. In this paper, we are using MD

Comparative molecular dynamics simulations of thermal conductivities of aqueous and hydrocarbon nanofluids

• Adil Loya,
• Antash Najib,
• Fahad Aziz,
• Asif Khan,
• Guogang Ren and
• Kun Luo

Beilstein J. Nanotechnol. 2022, 13, 620–628, doi:10.3762/bjnano.13.54

• molecules [1]. The molecular dynamics (MD) simulation method is a tool that has been used to effectively predict nanofluid thermal properties with relative accuracy [38][39][40][41][42]. The method relies on computationally solving basic equations of Newton’s laws of motion for interacting particles at the

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

• and velocity distribution are not well defined and one has to resort to an atomistic description, for example, via molecular dynamics (MD) simulations. Also, the contact mechanics at the nanoscale is very different from the macroscopic case since specific pair interactions have to be taken into

A review on slip boundary conditions at the nanoscale: recent development and applications

• Ruifei Wang,
• Jin Chai,
• Bobo Luo,
• Xiong Liu,
• Jianting Zhang,
• Min Wu,
• Mingdan Wei and
• Zhuanyue Ma

Beilstein J. Nanotechnol. 2021, 12, 1237–1251, doi:10.3762/bjnano.12.91

• force [39][40][41][42]. However, compared with experimental methods, numerical simulations, such as the lattice Boltzmann method and molecular dynamics (MD) simulation, are more attractive in many aspects. First, numerical simulations can readily reach the system sizes and timescales of practical

Effects of temperature and repeat layer spacing on mechanical properties of graphene/polycrystalline copper nanolaminated composites under shear loading

• Chia-Wei Huang,
• Man-Ping Chang and
• Te-Hua Fang

Beilstein J. Nanotechnol. 2021, 12, 863–877, doi:10.3762/bjnano.12.65

• this work, we focus on temperature and microstructure effects on graphene/polycrystalline copper nanolaminated (GPCuNL) composites. As mentioned above, the microstructure plays a crucial role for the mechanical behavior of GPCuNL composites. Thus, in the present study, molecular dynamics (MD

The role of gold atom concentration in the formation of Cu–Au nanoparticles from the gas phase

• Yuri Ya. Gafner,
• Svetlana L. Gafner,
• Darya A. Ryzkova and
• Andrey V. Nomoev

Beilstein J. Nanotechnol. 2021, 12, 72–81, doi:10.3762/bjnano.12.6

• composition; however, the size of the resulting particles varies significantly. To solve this issue, we studied the formation of Cu–Au nanoparticles with different chemical compositions from a gaseous medium using computer molecular dynamics (MD) simulation. The aim was to determine the effect of the

• dynamics (MD) method, which allows us to analyze the behavior of the simulated system over a wide time interval (from picoseconds to several nanoseconds) and with the accuracy required to consider small atomic groups. This type of modeling can only be successful if a sufficiently realistic potential of

• formed under clear nonequilibrium conditions with a dependence on the physicochemical properties of the nanoparticle determined by its size. In this paper, we present the results of a computer simulation study of the condensation process of gold and copper atoms. For the modeling, we used the molecular

Nanomechanics of few-layer materials: do individual layers slide upon folding?

• Ronaldo J. C. Batista,
• Rafael F. Dias,
• Ana P. M. Barboza,
• Alan B. de Oliveira,
• Taise M. Manhabosco,
• Thiago R. Gomes-Silva,
• Matheus J. S. Matos,
• Andreij C. Gadelha,
• Cassiano Rabelo,
• Luiz G. L. Cançado,
• Ado Jorio,
• Hélio Chacham and
• Bernardo R. A. Neves

Beilstein J. Nanotechnol. 2020, 11, 1801–1808, doi:10.3762/bjnano.11.162

• methods; atomic force microscopy (AFM); molecular dynamics (MD); Raman spectroscopy; nanostructured materials; Introduction Layered materials such as graphite, talc, and transition metal dichalcogenides (TMDs), held together by strong covalent bonds within layers and relatively weak van der Waals

Three-dimensional solvation structure of ethanol on carbonate minerals

• Hagen Söngen,
• Ygor Morais Jaques,
• Peter Spijker,
• Christoph Marutschke,
• Stefanie Klassen,
• Ilka Hermes,
• Ralf Bechstein,
• Lidija Zivanovic,
• John Tracey,
• Adam S. Foster and
• Angelika Kühnle

Beilstein J. Nanotechnol. 2020, 11, 891–898, doi:10.3762/bjnano.11.74

• molecular dynamics (MD) simulations. Within a single AFM data set we are able to resolve both the first laterally ordered solvation layer of ethanol on the calcite surface as well as the following solvation layers that show no lateral order. Our experimental results are in excellent agreement with MD

• has been investigated theoretically by using both density functional theory (DFT) [12][13] and molecular dynamics (MD) simulations [14][15][16][17]. It has been found that ethanol molecules strongly bind towards calcite (10.4) terraces – even stronger than water [12][14][16][17]. Ethanol molecules

Simulations of the 2D self-assembly of tripod-shaped building blocks

• Łukasz Baran,
• Wojciech Rżysko and
• Edyta Słyk

Beilstein J. Nanotechnol. 2020, 11, 884–890, doi:10.3762/bjnano.11.73

• Lukasz Baran Wojciech Rzysko Edyta Slyk Department for Theoretical Chemistry, Institute of Chemical Sciences, Faculty of Chemistry, Maria Curie-Sklodowska University in Lublin, Poland. 10.3762/bjnano.11.73 Abstract We introduce a molecular dynamics (MD) coarse-grained model for the description of

• can lead to valuable conclusions, which can be further explored and proved by experimental studies. To date, there are two main approaches that can complement the results obtained in experiments. The first one involves the use of all-atom simulations by molecular dynamics (MD) [27][28][29][30]. Even

Rational design of block copolymer self-assemblies in photodynamic therapy

• Maxime Demazeau,
• Laure Gibot,
• Anne-Françoise Mingotaud,
• Patricia Vicendo,
• Clément Roux and
• Barbara Lonetti

Beilstein J. Nanotechnol. 2020, 11, 180–212, doi:10.3762/bjnano.11.15

Abrupt elastic-to-plastic transition in pentagonal nanowires under bending

• Sergei Vlassov,
• Magnus Mets,
• Boris Polyakov,
• Jianjun Bian,
• Leonid Dorogin and
• Vahur Zadin

Beilstein J. Nanotechnol. 2019, 10, 2468–2476, doi:10.3762/bjnano.10.237

• : Classical molecular dynamics (MD) simulations were conducted to investigate the atomic deformation behavior of the penta-twinned Ag NW under bending. The large-scale open-source molecular dynamics simulator, LAMMPS, developed by Sandia National Laboratories, was adopted [35]. The interatomic interactions

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

• ][13][14]. Based on in silico molecular dynamics (MD) tensile tests, the recorded failure strength values for different types of GYs range between 32.48 and 63.17 GPa [2][15][16]. According to a first-principle study, the failure strain of GY reaches 20% [17]. A high Young’s modulus of 532.5 GPa is

Mechanical and thermodynamic properties of Aβ₄₂, Aβ₄₀, and α-synuclein fibrils: a coarse-grained method to complement experimental studies

• Adolfo B. Poma,
• Horacio V. Guzman,
• Mai Suan Li and
• Panagiotis E. Theodorakis

Beilstein J. Nanotechnol. 2019, 10, 500–513, doi:10.3762/bjnano.10.51

• experimental observations. Keywords: β-amyloid; atomic force microscopy, mechanical deformation; molecular simulation; proteins; α-synuclein; Introduction All-atom molecular dynamics (MD) simulations have been employed to study the physical and chemical behaviour of the fundamental biomolecules of life (e.g