Extension of the ReaxFF Combustion Force Field toward Syngas Combustion and Initial Oxidation Kinetics von Ashraf, Chowdhury, van Duin, Adri C.T

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Effect of chemical structure on thermo-mechanical properties of epoxy polymers: Comparison of accelerated ReaxFF simulations and experiments von Vashisth, Aniruddh, Ashraf, Chowdhury, Bakis, Charles E., van Duin, Adri C.T.

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Atomistic-Scale Simulations of Defect Formation in Graphene under Noble Gas Ion Irradiation von Yoon, Kichul, Rahnamoun, Ali, Swett, Jacob L, Iberi, Vighter, Cullen, David A, Vlassiouk, Ivan V, Belianinov, Alex, Jesse, Stephen, Sang, Xiahan, Ovchinnikova, Olga S, Rondinone, Adam J, Unocic, Raymond R, van Duin, Adri C.T

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Reactive Potentials for Advanced Atomistic Simulations von Liang, Tao, Shin, Yun Kyung, Cheng, Yu-Ting, Yilmaz, Dundar E, Vishnu, Karthik Guda, Verners, Osvalds, Zou, Chenyu, Phillpot, Simon R, Sinnott, Susan B, van Duin, Adri C.T

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Investigation of methane oxidation by palladium-based catalyst via ReaxFF Molecular Dynamics simulation von Mao, Qian, van Duin, Adri C.T., Luo, K.H.

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Direction dependent etching of diamond surfaces by hyperthermal atomic oxygen: A ReaxFF based molecular dynamics study von Goverapet Srinivasan, Sriram, van Duin, Adri C.T.

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Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field von Kowalik, Malgorzata, Ashraf, Chowdhury, Damirchi, Behzad, Akbarian, Dooman, Rajabpour, Siavash, van Duin, Adri C. T

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Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles using the ReaxFF Reactive Force Field von Hong, Sungwook, van Duin, Adri C.T

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A comparative study on the oxidation of two-dimensional Ti3C2 MXene structures in different environments von Lotfi, Roghayyeh, Naguib, Michael, Yilmaz, Dundar E, Nanda, Jagjit, van Duin, Adri C. T

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ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets von Verma, Akarsh, Zhang, Weiwei, van Duin, Adri C. T

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Influence of Hydroxyls on Pd Atom Mobility and Clustering on Rutile TiO2(011)‑2 × 1 von Addou, Rafik, Senftle, Thomas P, O’Connor, Nolan, Janik, Michael J, van Duin, Adri C.T, Batzill, Matthias

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Pyrolysis of binary fuel mixtures at supercritical conditions: A ReaxFF molecular dynamics study von Ashraf, Chowdhury, Shabnam, Sharmin, Jain, Abhishek, Xuan, Yuan, van Duin, Adri C.T.

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Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A ReaxFF molecular dynamics study von Mao, Qian, van Duin, Adri C.T., Luo, K.H.

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Numerical simulations of yield-based sooting tendencies of aromatic fuels using ReaxFF molecular dynamics von Kwon, Hyunguk, Shabnam, Sharmin, van Duin, Adri C.T., Xuan, Yuan

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Predicting cost-effective carbon fiber precursors: Unraveling the functionalities of oxygen and nitrogen-containing groups during carbonization from ReaxFF simulations von Mao, Qian, Rajabpour, Siavash, Kowalik, Malgorzata, van Duin, Adri C.T.

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Atomically thin half-van der Waals metals enabled by confinement heteroepitaxy von Briggs, Natalie, Bersch, Brian, Wang, Yuanxi, Jiang, Jue, Koch, Roland J., Nayir, Nadire, Wang, Ke, Kolmer, Marek, Ko, Wonhee, De La Fuente Duran, Ana, Subramanian, Shruti, Dong, Chengye, Shallenberger, Jeffrey, Fu, Mingming, Zou, Qiang, Chuang, Ya-Wen, Gai, Zheng, Li, An-Ping, Bostwick, Aaron, Jozwiak, Chris, Chang, Cui-Zu, Rotenberg, Eli, Zhu, Jun, van Duin, Adri C. T., Crespi, Vincent, Robinson, Joshua A.

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ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials von Islam, Md Mahbubul, Ostadhossein, Alireza, Borodin, Oleg, Yeates, A. Todd, Tipton, William W, Hennig, Richard G, Kumar, Nitin, van Duin, Adri C. T

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Complexity of Intercalation in MXenes: Destabilization of Urea by Two-Dimensional Titanium Carbide von Overbury, Steven H, Kolesnikov, Alexander I, Brown, Gilbert M, Zhang, Zhiyong, Nair, Gokul S, Sacci, Robert L, Lotfi, Roghayyeh, van Duin, Adri C. T, Naguib, Michael

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Water‐Mediated Surface Diffusion Mechanism Enables the Cold Sintering Process: A Combined Computational and Experimental Study von Sengul, Mert Y., Guo, Jing, Randall, Clive A., van Duin, Adri C. T.

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Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study von Kim, Sang-Pil, Duin, Adri C.T. van, Shenoy, Vivek B.

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