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Relevant bibliographies by topics / Reactive force field molecular dynamics simulations

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Academic literature on the topic 'Reactive force field molecular dynamics simulations'

Author: Grafiati

Published: 4 June 2025

Last updated: 1 August 2025

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Journal articles on the topic "Reactive force field molecular dynamics simulations"

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Gődény, Márta, and Christian Schröder. "Reactive Molecular Dynamics in Ionic Liquids: A Review of Simulation Techniques and Applications." Liquids 5, no. 1 (2025): 8. https://doi.org/10.3390/liquids5010008.

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Ionic liquids exhibit distinctive solvation and reactive properties, making them highly relevant for applications in energy storage, catalysis, and CO2 capture. However, their complex molecular interactions, including proton transfer and physisorption/chemisorption, necessitate advanced computational efforts to model them at the atomic scale. This review examines key molecular dynamics approaches for simulating ionic liquid reactivity, including quantum-mechanical methods, conventional reactive force fields such as ReaxFF, and fractional force fields employed in PROTEX. The strengths and limit

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Chenoweth, Kimberly, Adri C. T. van Duin, and William A. Goddard. "ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation." Journal of Physical Chemistry A 112, no. 5 (2008): 1040–53. http://dx.doi.org/10.1021/jp709896w.

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Hong, Dikun, and Xin Guo. "Molecular dynamics simulations of Zhundong coal pyrolysis using reactive force field." Fuel 210 (December 2017): 58–66. http://dx.doi.org/10.1016/j.fuel.2017.08.061.

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Sheng, Chunyang, Kenichi Nomura, Pankaj Rajak, Aiichiro Nakano, Rajiv K. Kalia, and Priya Vashishta. "Quantum Molecular Dynamics Validation of Nanocarbon Synthesis by High-Temperature Oxidation of Nanoparticles." MRS Advances 1, no. 24 (2016): 1811–16. http://dx.doi.org/10.1557/adv.2016.413.

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ABSTRACTThis study uses ab initio quantum molecular dynamics (QMD) simulations to validate multimillion-atom reactive molecular dynamics (RMD) simulations, and predicts unexpected condensation of carbon atoms during high-temperature oxidation of silicon-carbide nanoparticles (nSiC). For the validation process, a small nSiC in oxygen environment is chosen to perform QMD simulation. The QMD results provide the number of Si-O and C-O bonds as a function of time. RMD simulation is then performed under the identical condition. The time evolutions of different bonds are compared between the QMD and

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Ponce, Victor, and Jorge M. Seminario. "Lithiation of Sulfur-Graphene Compounds Using Reactive Force-Field Molecular Dynamics Simulations." Journal of The Electrochemical Society 167, no. 10 (2020): 100555. http://dx.doi.org/10.1149/1945-7111/ab9ccf.

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Rimsza, J. M., Lu Deng, and Jincheng Du. "Molecular dynamics simulations of nanoporous organosilicate glasses using Reactive Force Field (ReaxFF)." Journal of Non-Crystalline Solids 431 (January 2016): 103–11. http://dx.doi.org/10.1016/j.jnoncrysol.2015.04.031.

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Zhang, Xiu Mei, Sheldon Q. Shi, and Jun Cao. "Elastic Properties of Cellulose by Molecular Dynamics Simulation." Applied Mechanics and Materials 416-417 (September 2013): 1726–30. http://dx.doi.org/10.4028/www.scientific.net/amm.416-417.1726.

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Molecular dynamics (MD) simulations were performed on molecular models of cellulose represented by two crystalline samples and amorphous samples. Simulated elastic properties and structures of each cellulose model were studied by MD simulations with the reactive force field and compared against experimental data for corresponding sample. The simulation boxes in stretch provide the materials elasticity. When there is a strain, the energy increases and internal stresses were built up within the supercell. The elastic moduli of amorphous and crystalline cellulose were comparable to the literature

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Purse, Marcus, Grace Edmund, Stephen Hall, Brendan Howlin, Ian Hamerton, and Stephen Till. "Reactive Molecular Dynamics Study of the Thermal Decomposition of Phenolic Resins." Journal of Composites Science 3, no. 2 (2019): 32. http://dx.doi.org/10.3390/jcs3020032.

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The thermal decomposition of polyphenolic resins was studied by reactive molecular dynamics (RMD) simulation at elevated temperatures. Atomistic models of the polyphenolic resins to be used in the RMD were constructed using an automatic method which calls routines from the software package Materials Studio. In order to validate the models, simulated densities and heat capacities were compared with experimental values. The most suitable combination of force field and thermostat for this system was the Forcite force field with the Nosé–Hoover thermostat, which gave values of heat capacity closes

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Verma, Akarsh, Weiwei Zhang, and Adri C. T. van Duin. "ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets." Physical Chemistry Chemical Physics 23, no. 18 (2021): 10822–34. http://dx.doi.org/10.1039/d1cp00546d.

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In this work, the authors have developed a reactive force field (ReaxFF) and performed molecular dynamics simulations to investigate the effect of water molecules on the interfacial interactions with vacancy defective hexagonal boron nitride (h-BN) nanosheets.

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Agrawal, Ankit, Mayank Agrawal, Donguk Suh, et al. "Molecular simulation study on the flexibility in the interpenetrated metal–organic framework LMOF-201 using reactive force field." Journal of Materials Chemistry A 8, no. 32 (2020): 16385–91. http://dx.doi.org/10.1039/c9ta12065c.

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Dissertations / Theses on the topic "Reactive force field molecular dynamics simulations"

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Strickland, Christopher E. "Reactive molecular dynamics force field for simulating hydrogenated boron nitrogen compounds and interactions with silica surfaces." Online access for everyone, 2007. http://www.dissertations.wsu.edu/Thesis/Fall2007/C_Strickland_110907.pdf.

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Rimsza, Jessica M. "Reactions and Interfacial Behaviors of the Water–Amorphous Silica System from Classical and Ab Initio Molecular Dynamics Simulations." Thesis, University of North Texas, 2016. https://digital.library.unt.edu/ark:/67531/metadc849660/.

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Due to the wide application of silica based systems ranging from microelectronics to nuclear waste disposal, detailed knowledge of water-silica interactions plays an important role in understanding fundamental processes, such as glass corrosion and the long term reliability of devices. In this dissertation, atomistic computer simulation methods have been used to explore and identify the mechanisms of water-silica reactions and the detailed processes that control the properties of the water-silica interfaces due to their ability to provide atomic level details of the structure and reaction path

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Raymand, David. "Surface and Interface Studies of ZnO using Reactive Dynamics Simulation." Doctoral thesis, Uppsala universitet, Strukturkemi, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-129304.

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About 90% of all chemicals are produced with the help of catalysts, substances with the ability to accelerate reactions without being consumed. Metal oxides play a prominent role in catalysis, since they are able to act reversibly in many chemical processes. Zink oxide (ZnO) is used to catalyse a number of industrially important reactions. For many of these reactions water is present as a reactant, product, or byproduct. The surface structure has a significant impact on the catalytic activity. However, currently, no experimental method simultaneously offers the spatial and temporal resolution

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Ugarte, La Torre Diego Renato. "Force field development for performing coarse-grained molecular dynamics simulations of biological membranes." Doctoral thesis, Kyoto University, 2021. http://hdl.handle.net/2433/265177.

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Mohomed, Naleem Mohomed Nawavi. "Molecular dynamics simulations of aqueous ion solutions." Diss., Kansas State University, 2017. http://hdl.handle.net/2097/35458.

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Doctor of Philosophy<br>Department of Chemistry<br>Paul Edward Smith<br>The activity and function of many macromolecules in cellular environments are coupled with the binding of ions such as alkaline earth metal ions and poly oxo anions. These ions are involved in the regulation of important processes such as protein crystallization, nucleic acid and protein stability, enzyme activity, and many others. The exact mechanism of ion specificity is still elusive. In principle, computer simulations can be used to help provide a molecular level understanding of the dynamics of hydrated ions and their

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Winger, Moritz Christoph Ludwig. "Classical molecular dynamics simulations at different levels of resolution : force field development and applications /." Zürich : ETH, 2008. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=18076.

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Edström, Filip. "Parametrization of Reactive Force Field using Metropolis Monte Carlo." Thesis, Umeå universitet, Institutionen för fysik, 2019. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-161972.

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Andrews, Casey Tyler. "Coarse grained potential functions for proteins derived from all-atom explicit-solvent molecular dynamics simulations." Diss., University of Iowa, 2014. https://ir.uiowa.edu/etd/1949.

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The use of computational simulation to study the dynamics and interactions of macromolecules has become an important tool in the field of biochemistry. A common method to perform these simulations is to use all-atom explicit-solvent molecular dynamics (MD). However, due to the limitations in computational power currently available, this method is not practical for simulating large-scale biomolecular systems on long timescales. An alternative is to perform implicit-solvent Brownian dynamics (BD) simu

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Kang, Myungshim. "Molecular dynamics simulations and theory of intermolecular interactions in solutions." Diss., Manhattan, Kan. : Kansas State University, 2009. http://hdl.handle.net/2097/1282.

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Chia, Chung Lim. "Classical and ReaxFF molecular dynamics simulations of fuel additives at the solid-fluid interface." Thesis, University of Manchester, 2019. https://www.research.manchester.ac.uk/portal/en/theses/classical-and-reaxff-molecular-dynamics-simulations-of-fuel-additives-at-the-solidfluid-interface(a1a5cb5d-3283-4ebc-9ef1-b44aac16821b).html.

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In the automotive industry, a kind of fuel additives, known as surfactant, is used to protect metallic surfaces. Its efficiency strongly depends on factors such as temperature, solvent properties and the presence of other surfactants in the system. In this thesis, both classical and ReaxFF molecular dynamics (MD) simulations are used in studying the impacts of these factors on the adsorption of organic surfactants at the fluid-solid interface. Firstly, a classical MD simulation study of competitive adsorption is carried out on a multi-functional phenol and amine surfactant model with ethanol a

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Book chapters on the topic "Reactive force field molecular dynamics simulations"

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Lotfi, Roghayyeh, Dundar E. Yilmaz, Lukas Vlcek, and Adri van Duin. "Molecular Dynamics Simulations of MXenes: Ab Initio, Reactive, and Non-reactive Empirical Force Fields." In 2D Metal Carbides and Nitrides (MXenes). Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-19026-2_9.

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Jalaie, Mehran, and Kenny B. Lipkowitz. "Appendix: Published Force Field Parameters for Molecular Mechanics, Molecular Dynamics, and Monte Carlo Simulations." In Reviews in Computational Chemistry. John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470125915.ch7.

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Köddermann, Thorsten, Martin R. Schenk, Marco Hülsmann, Andreas Krämer, Karl N. Kirschner, and Dirk Reith. "Molecular Dynamics Simulation of Membrane Free Energy Profiles Using Accurate Force Field for Ionic Liquids." In Scientific Computing and Algorithms in Industrial Simulations. Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-62458-7_14.

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Chhiba, M., and G. Vergoten. "Molecular Dynamics Simulations of a Hydrated Phospholipid Bilayer with the Force Field Spasiba." In Spectroscopy of Biological Molecules. Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-0371-8_176.

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Liu, Yong-li, Ben-zhe Sun, and Yang Qi. "Reactive Force Field for Molecular Dynamics Study of the Zno Film Growth with Different Oxygen Environment." In Proceedings of the 8th Pacific Rim International Congress on Advanced Materials and Processing. Springer International Publishing, 2013. http://dx.doi.org/10.1007/978-3-319-48764-9_350.

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Cheatham, T. E., J. L. Miller, T. I. Spector, P. Cieplak, and P. A. Kollman. "Molecular Dynamics Simulations on Nucleic Acid Systems Using the Cornell et al. Force Field and Particle Mesh Ewald Electrostatics." In ACS Symposium Series. American Chemical Society, 1997. http://dx.doi.org/10.1021/bk-1998-0682.ch017.

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"Reactive Molecular Dynamics Force Field for the Dissociation of Light Hydrocarbons on Ni(111)." In Industrial Applications of Molecular Simulations. CRC Press, 2016. http://dx.doi.org/10.1201/b11485-20.

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Moreira de Sousa, José. "Nanostructures Failures and Fully Atomistic Molecular Dynamics Simulations." In Elasticity of Materials [Working Title]. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.100331.

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Nowadays, the concern about the limitations of space and natural resources has driven the motivation for the development of increasingly smaller, more efficient, and energy-saving electromechanical devices. Since the revolution of “microchips”, during the second half of the twentieth century, besides the production of microcomputers, it has been possible to develop new technologies in the areas of mechanization, transportation, telecommunications, among others. However, much room for significant improvements in factors as shorter computational processing time, lower energy consumption in the s

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Raff, Lionel, Ranga Komanduri, Martin Hagan, and Satish Bukkapatnam. "Empirical Potential-Energy Surfaces Fitting Using Feed forward Neural Networks." In Neural Networks in Chemical Reaction Dynamics. Oxford University Press, 2012. http://dx.doi.org/10.1093/oso/9780199765652.003.0012.

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When the system of interest becomes too complex to permit the use of ab initio methods to obtain the system potential-energy surfaces (PES), empirical potential surfaces are frequently employed to represent the force fields present in the system under investigation. In most cases, the functional forms present in these potentials are selected on the basis of chemical and physical intuitions. The parameters of the surface are frequently adjusted to fit a very small set of experimental data that comprise bond energies, equilibrium bond distances and angles, fundamental vibrational frequencies, an

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Raff, Lionel, Ranga Komanduri, Martin Hagan, and Satish Bukkapatnam. "Fitting Potential Energy Hypersurfaces." In Neural Networks in Chemical Reaction Dynamics. Oxford University Press, 2012. http://dx.doi.org/10.1093/oso/9780199765652.003.0005.

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Molecular dynamics (MD) and Monte Carlo (MC) simulations are the two most powerful methods for the investigation of dynamic behavior of atomic and molecular motions of complex systems. To date, such studies have been used to investigate chemical reaction mechanisms, energy transfer pathways, reaction rates, and product yields in a wide array of polyatomic systems. In addition, MD/MC methods have been successfully applied for the investigation of gas-surface reactions, diffusion on surfaces and in the bulk, membrane transport, and synthesis of diamond using chemical vapor deposition (CVD) techn

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Conference papers on the topic "Reactive force field molecular dynamics simulations"

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Pouvreau, Maxime, Qing Guo, Emily Nienhuis-Marcial, et al. "Understanding oligomerization in alkaline sodium aluminate solutions using reactive force field molecular dynamics simulations." In Goldschmidt2023. European Association of Geochemistry, 2023. http://dx.doi.org/10.7185/gold2023.20485.

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GALLEGOS, VAN, JOSHUA D. KEMPPAINEN, and GREGORY M. ODEGARD. "MECHANICAL PROPERTY OF PHENOLIC RESIN VIA MOLECULAR DYNAMICS USING A REACTIVE FORCE FIELD." In Proceedings for the American Society for Composites-Thirty Seventh Technical Conference. Destech Publications, Inc., 2022. http://dx.doi.org/10.12783/asc37/36372.

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During terrestrial atmospheric re-entry, aerospace vehicles can be subjected to temperatures greater than 1800 K which requires thermal insulation to protect the aircraft. Thermal protection systems (TPS) were developed to address this challenge with two goals in mind: (1) provide insulation to inner materials from high temperatures and (2) maintain low weight to reduce payload costs. One class of TPS materials commonly used as ablatives are carbon-carbon composites (CCCs), which consist of a carbon matrix embedded with carbon fillers. Common aerospace materials lose mechanical integrity at hi

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GAIKWAD, PRASHIK S., AARON S. KRIEG, JULIA A. KING, MARIANNA MAIARU, and GREGORY M. ODEGARD. "MOLECULAR DYNAMICS SIMULATION OF POLYBENZOXAZINE RESIN FOR PROCESS MODELING." In Thirty-sixth Technical Conference. Destech Publications, Inc., 2021. http://dx.doi.org/10.12783/asc36/35849.

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In this work, Molecular Dynamics (MD) simulations are performed to predict the physical properties (gelation point, mass density, volumetric shrinkage) and mechanical properties (Bulk modulus, Shear modulus, Young’s Modulus, Poisson’s ratio) of a PolyBenzoxazine (PBZ) resin system as a function of crosslinking density. The molecular models are developed using the Reactive Interface Force Field (IFF-R). The results obtained from MD are in good agreement with the experimental data.

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Bharathi, Arvind Krishnasamy, and Adri van Duin. "Analysis of Thermal Transport in Zinc Oxide Nanowires Using Molecular-Dynamics Simulations With the ReaxFF Reactive Force-Field." In 2010 14th International Heat Transfer Conference. ASMEDC, 2010. http://dx.doi.org/10.1115/ihtc14-22733.

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The objective of this paper is to determine the thermal conductivity of Zinc Oxide nanowire by Steady State Non-equilibrium and Transient Non-equilibrium Molecular Dynamics (SS-NEMD and T-NEMD) simulations using the ReaxFF reactive force field [5]. While SS-NEMD uses an equilibrated system and statistical averaging; T-NEMD uses cooling/heating rates in order to calculate the conductivity. The validity of the methods is first verified using Argon as a test case. The thermal conductivity of Argon thus calculated is compared with those presented by Bhowmick and Shenoy [20]. We then study the effe

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KEMPPAINEN, JOSH, IVAN GALLEGOS, JACOB R. GISSINGER, KRISTOPHER E. WISE, MALGORZATA KOWALIK, and GREGORY M. ODEGARD. "REACTIVE MOLECULAR DYNAMICS SIMULATIONS OF THE FURAN PYROLYSIS PROCESS FOR CARBON- CARBON COMPOSITE FABRICATION." In Proceedings for the American Society for Composites-Thirty Eighth Technical Conference. Destech Publications, Inc., 2023. http://dx.doi.org/10.12783/asc38/36574.

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Carbon-Carbon composites (C/C composites) are an excellent thermal protection system for aerospace vehicles. The matrix material of most C/C composites, glassy carbon (GC), demonstrates excellent thermal stability and mechanical response with low mass densities. Although GC materials have been in development and use for decades, molecular simulation protocols need to be developed to accelerate the optimization of processing cycles and to drive the development of the next generation of C/C composites. This research aims to establish molecular dynamics (MD) simulation protocols to accurately pre

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Guo, Guodong, and Shah Alam. "Characterizing High-Speed Impact Behavior of UHMWPE Through Molecular Dynamics Simulation." In ASME 2023 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2023. http://dx.doi.org/10.1115/imece2023-112860.

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Abstract In this paper, a study on the ballistic impact behavior of the ultra-high-molecular-weight-polyethylene (UHWMPE) microstructure through molecular dynamics simulations is presented. Unlike most of the existing works, of which the focus has been on the ballistic impact resistance of amorphous polyethylene, our research studied mechanical properties of both crystal and amorphous structure of the fibril which together constitute the shish-kebab structure of the UHMWPE macro-fibril. In the numerical model, a spherical diamond block that represents a rigid projectile is used to impact a pol

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Warrier, M., P. Pahari, S. Chaturvedi, Dinesh K. Aswal, and Anil K. Debnath. "Validation Of A Reactive Force Field Included With An Open Source, Massively Parallel Code For Molecular Dynamics Simulations Of RDX." In INTERNATIONAL CONFERENCE ON PHYSICS OF EMERGING FUNCTIONAL MATERIALS (PEFM-2010). AIP, 2010. http://dx.doi.org/10.1063/1.3530517.

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Uene, Naoya, Takuya Mabuchi, Masaru Zaitsu, Shigeo Yasuhara, and Takashi Tokumasu. "Reactive Force-Field Molecular Dynamics Study of the Silicon-Germanium Deposition Processes by Plasma Enhanced Chemical Vapor Deposition." In 2020 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD). IEEE, 2020. http://dx.doi.org/10.23919/sispad49475.2020.9241688.

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Tanaka, Takahisa, Takeaki Yajima, and Ken Uchida. "Modeling of Graphene Sensor Functionalized with Pt Nanoparticles by Molecular Dynamics and Grand Canonical Monte Carlo Simulations with Reactive Force Field." In 2020 International Conference on Solid State Devices and Materials. The Japan Society of Applied Physics, 2020. http://dx.doi.org/10.7567/ssdm.2020.h-7-06.

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Uene, Naoya, Takuya Mabuchi, Masaru Zaitsu, Shigeo Yasuhara, and Takashi Tokumasu. "Reactive Force-Field Molecular Dynamics Study of the Effect of Gaseous Species on SiliconGermanium Alloy Growth by PECVD Techniques." In 2021 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD). IEEE, 2021. http://dx.doi.org/10.1109/sispad54002.2021.9592596.

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Reports on the topic "Reactive force field molecular dynamics simulations"

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Pisani, William, Dane Wedgeworth, Michael Roth, John Newman, and Manoj Shukla. Exploration of two polymer nanocomposite structure-property relationships facilitated by molecular dynamics simulation and multiscale modeling. Engineer Research and Development Center (U.S.), 2023. http://dx.doi.org/10.21079/11681/46713.

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Polyamide 6 (PA6) is a semi-crystalline thermoplastic used in many engineering applications due to good strength, stiffness, mechanical damping, wear/abrasion resistance, and excellent performance-to-cost ratio. In this report, two structure-property relationships were explored. First, carbon nanotubes (CNT) and graphene (G) were used as reinforcement molecules in simulated and experimentally prepared PA6 matrices to improve the overall mechanical properties. Molecular dynamics (MD) simulations with INTERFACE and reactive INTERFACE force fields (IFF and IFF-R) were used to predict bulk and You

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Lange, A. W., G. Nelson, C. Knight, and G. A. Voth. Multiscale Molecular Simulations at the Petascale (Parallelization of Reactive Force Field Model for Blue Gene/Q): ALCF-2 Early Science Program Technical Report. Office of Scientific and Technical Information (OSTI), 2013. http://dx.doi.org/10.2172/1079773.

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