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Browsing by Subject "Molecular dynamics"

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Ammonia, water, and hydrogen: Can nuclear motion be described classically?

Frank, Irmgard; Genuit, Stefanie; Matz, Florian; Oschinski, Hedda (Chichester : John Wiley and Sons Ltd, 2020)

The hypothesis that nuclear motion can be described classically has been tested for several critical systems. We investigate the inversion of ammonia and the heat capacities of water and hydrogen. We use conventional ab ...
Atomistic and continuum scale models for flexoelectric nanostructures and composites

He, Bo (Hannover : Institutionelles Repositorium der Leibniz Universität Hannover, 2023)

This work explores the phenomenon of flexoelectricity in nanomaterials and nanostructures by molecular dynamics models and continuum models. Flexoelectricity is an electromechanical phenomenon describing the coupling between ...
Data of the molecular dynamics simulations of mutations in the human connexin46 docking interface

Schadzek, Patrik; Schlingmann, Barbara; Schaarschmidt, Frank; Lindner, Julia; Koval, Michael; Heisterkamp, Alexander; Ngezahayo, Anaclet; Preller, Matthias (Amsterdam : Elsevier, 2016)

The structure of hCx26 derived from the X-ray analysis was used to generate a homology model for hCx46. Interacting connexin molecules were used as starting model for the molecular dynamics (MD) simulation using NAMD and ...
Dynamics of Dark Solitons in Elongated Bose-Einstein Condensates

Muryshev, A.; Shlyapnikov, G.V.; Ertmer, Wolfgang; Sengstock, K.; Lewenstein, M. (American Physical Society, 2002)

We find two types of moving dark soliton textures in elongated condensates: nonstationary kinks and proper dark solitons. The latter have a flat notch region and we obtain the diagram of their dynamical stability. At finite ...
Effective properties of composites with periodic random packing of ellipsoids

Zhuang, Xiaoying; Wang, Qing; Zhu, Hehua (Basel : MDPI AG, 2017)

The aim of this paper is to evaluate the effective properties of composite materials with periodic random packing of ellipsoids of different volume fractions and aspect ratios. Therefore, we employ computational homogenization. ...
Efficient machine-learning based interatomic potentialsfor exploring thermal conductivity in two-dimensional materials

Mortazavi, Bohayra; Podryabinkin, Evgeny V.; Novikov, Ivan S.; Roche, Stephan; Rabczuk, Timon; Zhuang, Xiaoying; Shapeev, Alexander V. (Bristol : IOP Publishing, 2020)

It is well-known that the calculation of thermal conductivity using classical molecular dynamics (MD) simulations strongly depends on the choice of the appropriate interatomic potentials. As proven for the case of graphene, ...
Exploration of mechanical, thermal conductivity and electromechanical properties of graphene nanoribbon springs

Javvaji, Brahmanandam; Mortazavi, Bohayra; Rabczuk, Timon; Zhuang, Xiaoying (Cambridge : Royal Society of Chemistry, 2020)

Recent experimental advances [Liu et al., npj 2D Mater. Appl., 2019, 3, 23] propose the design of graphene nanoribbon springs (GNRSs) to substantially enhance the stretchability of pristine graphene. A GNRS is a periodic ...
Fluid rheology, traction/creep relationships and friction in machine elements with rolling contacts

Poll, G.W.G.; Wang, D. (London : SAGE Publications Ltd., 2012)

The correct prediction of shear stresses in lubricants applied to concentrated rolling/sliding contacts has been an issue of intense debate for many years. Traction testers of various kinds such as two-disc roller rigs or ...
Heteronuclear Limit of Strong-Field Ionization: Fragmentation of HeH+ by Intense Ultrashort Laser Pulses

Wustelt, Philipp; Oppermann, Florian; Yue, Lun; Möller, Max; Stöhlker, Thomas; Lein, Manfred; Gräfe, Stefanie; Paulus, Gerhard G.; Sayler, A. Max (College Park, MD : American Physical Society, 2018)

The laser-induced fragmentation dynamics of this most fundamental polar molecule HeH+ are measured using an ion beam of helium hydride and an isotopologue at various wavelengths and intensities. In contrast to the prevailing ...
Impact of deposition conditions on nanostructured anisotropic silica thin films in multilayer interference coatings

Grineviciute, Lina; Badorreck, Holger; Jensen, Lars; Ristau, Detlev; Jupé, Marco; Selskis, Algirdas; Tolenis, Tomas (Amsterdam : Elsevier, 2021)

Recent developments of nanostructured coatings have reached a point where extensive investigations within multi-layer systems are necessary for further implementation in novel photonic systems. Although sculptured thin ...
Investigations on the mechanism of microweld changes during ultrasonic wire bonding by molecular dynamics simulation

Long, Yangyang; He, Bo; Cui, Weizhe; Ji, Yuhang; Zhuang, Xiaoying.; Twiefel, Jens (Amsterdam : Elsevier Ltd, 2020)

Despite the wide and long-term applications of ultrasonic (US) wire bonding and other US metal joining technologies, the mechanism of microweld changes during the bonding process, including formation, deformation and ...
The micro response mechanisms of foamed polymer rehabilitation material under compression: From a closed cell view

Wu, Yongshen; Zhang, Chao; Wang, Cuixia; Rabczuk, Timon; Zhu, Pengjia; Zhao, Peng; Wang, Lei; Zhuang, Xiaoying; Zhang, Juan; Fang, Hongyuan (Amsterdam [u.a.] : Elsevier Science, 2023)

Non-aqueous reactive foamed polyurethanes are widely used in the non-excavation rehabilitation of infrastructures and fundamental engineering. However, the effect of a microscopic cell on the understanding of micro-mechanical ...
Modelling Vibrational Dissociation of [H2–HCO]+

Kraus, Peter; Alznauer, H. Tobias; Frank, Irmgard (Hoboken, NJ : Wiley-Blackwell Publishing, Inc., 2019)

The [H2–HCO]+ complex is likely to be one of the most important complexes in interstellar space, as it is a complex of the most abundant interstellar species. In the current work, we investigate the interaction energy and ...
Molecular dynamics study of an amorphous polyethylene/silica interface with shear tests

Zhuang, Xiaoying; Zhou, Shuai (Basel : MDPI AG, 2018)

An amorphous polyethylene/silica (PE/S) interface exists in many materials. However, the research of the interfacial properties at microscale is lacking. Shear failure and adhesion properties of an amorphous PE/S interface ...
Multiple scale modeling of Al2O3 thin film growth in an ion beam sputtering process

Turowski, Marcus; Jupé, Marco; Melzig, Thomas; Pflug, Andreas; Ristau, Detlev (Bellingham, WA : S P I E - International Society for Optical Engineering, 2015)

A multiple scale model approach is presented in order to investigate Al2O3 thin film growth in the framework of an existing Ion Beam Sputtering (IBS) coating process. Therefore, several simulation techniques are combined ...
Nanopore creation in MoS2 and graphene monolayers by nanoparticles impact: a reactive molecular dynamics study

Noori, Hamidreza; Mortazavi, Bohayra; Keshtkari, Leila; Zhuang, Xiaoying; Rabczuk, Timon (Berlin ; Heidelberg ; New York : Springer, 2021)

In this work, extensive reactive molecular dynamics simulations are conducted to analyze the nanopore creation by nanoparticles impact over single-layer molybdenum disulfide (MoS2) with 1T and 2H phases. We also compare ...
Paralyzed membrane: Current-driven synthesis of a metal-organic framework with sharpened propene/propane separation

Zhou, Sheng; Wei, Yanying; Li, Libo; Duan, Yifan; Hou, Qianqian; Zhang, Lili; Ding, Liang-Xin; Xue, Jian; Wang, Haihui; Caro, Jürgen (Washington : American Association for the Advancement of Science (A A A S), 2018)

Metal-organic framework (MOF) membranes show great promise for propene/propane separation, yet a sharp molecular sieving has not been achieved due to their inherent linker mobility. Here, zeolitic imidazolate framework ...
Phosphotyrosine couples peptide binding and SHP2 activation via a dynamic allosteric network

Marasco, Michelangelo; Kirkpatrick, John; Nanna, Vittoria; Sikorska, Justyna; Carlomagno, Teresa (Gotenburg : Research Network of Computational and Structural Biotechnology (RNCSB), 2021)

SHP2 is a ubiquitous protein tyrosine phosphatase, whose activity is regulated by phosphotyrosine (pY)-containing peptides generated in response to extracellular stimuli. Its crystal structure reveals a closed, auto-inhibited ...
Photo-excited charge transfer from adamantane to electronic bound states in water

Wang, Xiangfei; Krause, Pascal; Kirschbaum, Thorren; Palczynski, Karol; Dzubiella, Joachim; Bande, Annika (Cambridge : RSC Publ., 2024)

Aqueous nanodiamonds illuminated by UV light produce free solvated electrons, which may drive high-energy reduction reactions in water. However, the influence of water conformations on the excited-state electron-transfer ...
Quantenchemische Untersuchungen photochemischer und thermischer Reaktionen mit Car-Parrinello-Moleküldynamiksimulationen

Damianos, Konstantina (Hannover : Gottfried Wilhelm Leibniz Universität Hannover, 2010)

[no abstract]

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