van Duin, Adri C.T.: search on Z-Library

The world's largest scientific articles store. 70,000,000+ articles for free.

1

Molecular Dynamics Simulations of Perfluoropolyether Lubricant Degradation in the Presence of Oxygen, Water, and Oxide Nanoparticles using a ReaxFF Reactive Force Field

Lotfi, Roghayyeh, van Duin, Adri C. T., Biswas, Mousumi Mani

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 8.89 MB

english, 2018

2

Oxidation of Silicon Carbide by O 2 and H 2 O: A ReaxFF Reactive Molecular Dynamics Study, Part I

Newsome, David A., Sengupta, Debasis, Foroutan, Hosein, Russo, Michael F., van Duin, Adri C. T.

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 2.84 MB

english, 2012

3

Delft molecular mechanics: a new approach to hydrocarbon force fields. Inclusion of a geometry-dependent charge calculation

van Duin, Adri C. T., Baas, Jan M. A., van de Graaf, Bastiaan

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1994

Language:

english

File:

PDF, 1.61 MB

english, 1994

4

Atomistic Adsorption of Oxygen and Hydrogen on Platinum Catalysts by Hybrid Grand Canonical Monte Carlo/Reactive Molecular Dynamics

Gai, Lili, Shin, Yun Kyung, Raju, Muralikrishna, van Duin, Adri C. T., Raman, Sumathy

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 5.48 MB

english, 2016

5

Reactive Dynamics Study of Hypergolic Bipropellants: Monomethylhydrazine and Dinitrogen Tetroxide

Liu, Yi, Zybin, Sergey V., Guo, Jiaqi, van Duin, Adri C. T., Goddard, William A.

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 2.98 MB

english, 2012

6

Combustion of 1,5-Dinitrobiuret (DNB) in the Presence of Nitric Acid Using ReaxFF Molecular Dynamics Simulations

Russo, Michael F., Bedrov, Dmitry, Singhai, Shashank, van Duin, Adri C. T.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 3.63 MB

english, 2013

7

Development of a ReaxFF potential for Pd∕O and application to palladium oxide formation

Senftle, Thomas P., Meyer, Randall J., Janik, Michael J., van Duin, Adri C. T.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 3.66 MB

english, 2013

8

Atomistic-Scale Analysis of Carbon Coating and Its Effect on the Oxidation of Aluminum Nanoparticles by ReaxFF-Molecular Dynamics Simulations

Hong, Sungwook, van Duin, Adri C. T.

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 6.97 MB

english, 2016

9

Coupled Thermal and Electromagnetic Induced Decomposition in the Molecular Explosive αHMX; A Reactive Molecular Dynamics Study

Wood, Mitchell A., van Duin, Adri C. T., Strachan, Alejandro

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.48 MB

english, 2014

10

Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO 2 /Al 2 O 3 Electrodes of Lithium Ion Batteries: ReaxFF Reactive Force Field Modeling

Ostadhossein, Alireza, Kim, Sung-Yup, Cubuk, Ekin D., Qi, Yue, van Duin, Adri C. T.

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 5.58 MB

english, 2016

11

Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li 1+x Al x Ti 2-x (PO 4 ) 3 (LATP)

Shin, Yun Kyung, Sengul, Mert Yigit, Jonayat, ASM, Lee, Wonho, Gomez, Enrique, Randall, Clive A, Duin, Adri C. T. van

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 4.09 MB

english, 2018

12

Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering

Michael F. Russo Jr., Adri C.T. van Duin

Journal:

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

Year:

2011

Language:

english

File:

PDF, 966 KB

english, 2011

13

A reactive force field for aqueous-calcium carbonate systems

Gale, Julian D., Raiteri, Paolo, van Duin, Adri C. T.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 8.66 MB

english, 2011

14

Molecular dynamics simulations of stability of metal–organic frameworks against H2O using the ReaxFF reactive force field

Han, Sang Soo, Choi, Seung-Hoon, van Duin, Adri C. T.

Journal:

Chemical Communications

Year:

2010

Language:

english

File:

PDF, 1.20 MB

english, 2010

15

Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene

Srinivasan, Sriram Goverapet, van Duin, Adri C. T., Ganesh, P.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.16 MB

english, 2015

16

Molecular dynamic simulation of aluminum–water reactions using the ReaxFF reactive force field

Michael F. Russo Jr., Rong Li, Matthew Mench, Adri C.T. van Duin

Journal:

International Journal of Hydrogen Energy

Year:

2011

Language:

english

File:

PDF, 1.11 MB

english, 2011

17

Surface Buckling and Subsurface Oxygen: Atomistic Insights into the Surface Oxidation of Pt(111)

Fantauzzi, Donato, Mueller, Jonathan E., Sabo, Lehel, van Duin, Adri C. T., Jacob, Timo

Journal:

Year:

2015

Language:

english

File:

PDF, 3.44 MB

english, 2015

18

ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS 2 )

Ostadhossein, Alireza, Rahnamoun, Ali, Wang, Yuanxi, Zhao, Peng, Zhang, Sulin, Crespi, Vincent H., van Duin, Adri C. T.

Journal:

The Journal of Physical Chemistry Letters

Year:

2017

Language:

english

File:

PDF, 3.19 MB

english, 2017

19

Development of a ReaxFF Reactive Force Field for Interstitial Oxygen in Germanium and Its Application to GeO 2 /Ge Interfaces

Nayir, Nadire, van Duin, Adri C.T., Erkoc, Sakir

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 58.53 MB

english, 2018

20

Reactive adsorption of ammonia and ammonia∕water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation

Huang, Liangliang, Bandosz, Teresa, Joshi, Kaushik L., van Duin, Adri C. T., Gubbins, Keith E.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 3.44 MB

english, 2013

21

Structures, Mechanisms, and Kinetics of Selective Ammoxidation and Oxidation of Propane over Multi-metal Oxide Catalysts

William A. Goddard, Kimberly Chenoweth, Sanja Pudar, Adri C. T. van Duin, Mu-Jeng Cheng

Journal:

Topics in Catalysis

Year:

2008

Language:

english

File:

PDF, 1.04 MB

english, 2008

22

Reactive forcefield for simulating gold surfaces and nanoparticles

Keith, John A., Fantauzzi, Donato, Jacob, Timo, van Duin, Adri C. T.

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 794 KB

english, 2010

23

Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials

Qian, Hu-Jun, van Duin, Adri C. T., Morokuma, Keiji, Irle, Stephan

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 4.14 MB

english, 2011

24

Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide

Huygh, Stijn, Bogaerts, Annemie, van Duin, Adri C.T., Neyts, Erik C.

Journal:

Computational Materials Science

Year:

2014

Language:

english

File:

PDF, 3.32 MB

english, 2014

25

Statistical Analysis of Tri-Cresyl Phosphate Conversion on an Iron Oxide Surface Using Reactive Molecular Dynamics Simulations

Khajeh, Arash, Hu, Xiaoli, Mohammadtabar, Karen, Shin, Yun Kyung, van Duin, Adri C.T., Berkebile, Stephen, Martini, Ashlie

Journal:

The Journal of Physical Chemistry C

Year:

2019

File:

PDF, 12.81 MB

2019

26

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

Chenoweth, Kimberly, van Duin, Adri C. T., Goddard, William A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 821 KB

english, 2008

27

Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field

Ojwang’, J. G. O., van Santen, Rutger, Kramer, Gert Jan, van Duin, Adri C. T., Goddard, William A.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.53 MB

english, 2008

28

Water Interactions With Nanoporous Silica: Comparison of ReaxFF and Ab Initio Based Molecular Dynamics Simulations

Rimsza, Jessica M., Yeon, Jejoon, van Duin, Adri C.T., Du, Jincheng

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 2.30 MB

english, 2016

29

ReaxFF simulations of petroleum coke sulfur removal mechanisms during pyrolysis and combustion

Zhong, Qifan, Mao, Qiuyun, Xiao, Jin, van Duin, Adri C.T., Mathews, Jonathan P.

Journal:

Combustion and Flame

Year:

2018

Language:

english

File:

PDF, 6.82 MB

english, 2018

30

Computational Study of Low Interlayer Friction in Ti n+1 C n (n=1, 2 and 3) MXene

Zhang, Difan, Ashton, Michael, Ostadhossein, Alireza, van Duin, Adri C.T., Hennig, Richard G, Sinnott, Susan B.

Journal:

ACS Applied Materials & Interfaces

Year:

2017

Language:

english

File:

PDF, 2.98 MB

english, 2017

31

Complexity of Intercalation in MXenes: Destabilization of Urea by Two-Dimensional Titanium Carbide

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

Journal:

Journal of the American Chemical Society

Year:

2018

Language:

english

File:

PDF, 1.10 MB

english, 2018

32

Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study

Sang-Pil Kim, Adri C.T. van Duin, Vivek B. Shenoy

Journal:

Journal of Power Sources

Year:

2011

Language:

english

File:

PDF, 1.58 MB

english, 2011

33

ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials

Islam, Md Mahbubul, Ostadhossein, Alireza, Borodin, Oleg, Yeates, A. Todd, Tipton, William W., Hennig, Richard G., Kumar, Nitin, van Duin, Adri C. T.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.72 MB

english, 2015

34

Atomistic Insights into Nucleation and Formation of Hexagonal Boron Nitride on Nickel from First-Principles-Based Reactive Molecular Dynamics Simulations

Liu, Song, van Duin, Adri C. T., van Duin, Diana M., Liu, Bin, Edgar, James H.

Journal:

Year:

2017

Language:

english

File:

PDF, 5.02 MB

english, 2017

35

Methane Activation at the Pd/CeO 2 Interface

Senftle, Thomas P., van Duin, Adri C. T., Janik, Michael J.

Journal:

Year:

2017

Language:

english

File:

PDF, 2.31 MB

english, 2017

36

Effects of Water on the Mechanical Properties of Silica Glass using Molecular Dynamics

Mei, Hai, Yang, Yongjian, van Duin, Adri C.T., Sinnott, Susan B., Mauro, John C., Liu, Lisheng, Fu, Zhengyi

Journal:

Acta Materialia

Year:

2019

Language:

english

File:

PDF, 3.21 MB

english, 2019

37

The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo3VOx Catalyst

Kimberly Chenoweth, Adri C. T. van Duin, William A. Goddard III

Journal:

Angewandte Chemie

Year:

2009

Language:

english

File:

PDF, 1.27 MB

english, 2009

38

ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework

Huang, Liangliang, Joshi, Kaushik L., Duin, Adri C. T. van, Bandosz, Teresa J., Gubbins, Keith E.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.63 MB

english, 2012

39

Atomic insight into tribochemical wear mechanism of silicon at the Si/SiO2 interface in aqueous environment: Molecular dynamics simulations using ReaxFF reactive force field

Wen, Jialin, Ma, Tianbao, Zhang, Weiwei, Psofogiannakis, George, van Duin, Adri C.T., Chen, Lei, Qian, Linmao, Hu, Yuanzhong, Lu, Xinchun

Journal:

Applied Surface Science

Year:

2016

Language:

english

File:

PDF, 2.79 MB

english, 2016

40

Self-generated concentration and modulus gradient coating design to protect Si nano-wire electrodes during lithiation

Kim, Sung-Yup, Ostadhossein, Alireza, van Duin, Adri C. T., Xiao, Xingcheng, Gao, Huajian, Qi, Yue

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 3.14 MB

english, 2016

41

A Si/C/H ReaxFF Reactive Potential for Silicon Surfaces Grafted with Organic Molecules

Soria, Federico A., Zhang, Weiwei, Paredes-Olivera, Patricia A., van Duin, Adri C. T., Patrito, Eduardo Martin

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 2.75 MB

english, 2018

42

Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S and Application to Oxidation of Butane over a Pyrite-Covered Cr 2 O 3 Catalyst

Shin, Yun Kyung, Kwak, Hyunwook, Vasenkov, Alex V., Sengupta, Debasis, van Duin, Adri C.T.

Journal:

Year:

2015

Language:

english

File:

PDF, 7.09 MB

english, 2015

43

Reactive Force Field for Liquid Hydrazoic Acid with Applications to Detonation Chemistry

Furman, David, Dubnikova, Faina, van Duin, Adri C. T., Zeiri, Yehuda, Kosloff, Ronnie

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 2.00 MB

english, 2016

44

A First-principles Study of Stability of Surface Confined Mixed Metal Oxides with Corundum Structure (Fe2O3, Cr2O3, V2O3)

Jonayat, ASM, Kramer, Alan, Bignardi, Luca, Lacovig, Paolo, Lizzit, Silvano, van Duin, Adri C. T., Batzill, Matthias, Janik, Michael John

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.26 MB

english, 2018

45

Insights into the Role of H2O in the Carbonation of CaO Nanoparticle with CO2

Wang, Nana, Feng, Yuchuan, Guo, Xin, van Duin, Adri C.T.

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 6.07 MB

english, 2018

46

Multiscale computational understanding and growth of 2D materials: a review

Momeni, Kasra, Ji, Yanzhou, Wang, Yuanxi, Paul, Shiddartha, Neshani, Sara, Yilmaz, Dundar E., Shin, Yun Kyung, Zhang, Difan, Jiang, Jin-Wu, Park, Harold S., Sinnott, Susan, van Duin, Adri, Crespi, Vin

Journal:

npj Computational Materials

Year:

2020

Language:

english

File:

PDF, 4.24 MB

english, 2020

47

Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques

Aktulga, Hasan Metin, Pandit, Sagar A., van Duin, Adri C. T., Grama, Ananth Y.

Journal:

SIAM Journal on Scientific Computing

Year:

2012

Language:

english

File:

PDF, 376 KB

english, 2012

48

Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition †

Mueller, Jonathan E., van Duin, Adri C. T., Goddard, William A.

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 4.29 MB

english, 2010

49

ChemInform Abstract: Molecular Dynamics Simulations of Stability of Metal—Organic Frameworks Against H2O Using the ReaxFF Reactive Force Field.

Sang Soo Han, Seung-Hoon Choi, Adri C. T. van Duin

Journal:

Year:

2010

File:

PDF, 17 KB

2010

50

Molecular dynamics investigation into the adsorption of organic compounds on kaolinite surfaces

Adri C.T van Duin, Steve R Larter

Journal:

Organic Geochemistry

Year:

2001

Language:

english

File:

PDF, 801 KB

english, 2001

To build up a library is to create a life. It’s never just a random collection of books.

— Carlos María Domínguez

Official channel

Z-Library Desktop Launcher

Z-Library Since 2009 support@1delivery.pm

EnglishРусскийEspañolItalianoελληνικάاللغة العربيةBahasa IndonesiaBahasa Malaysiaहिन्दीDeutschFrançaisPortuguêsУкраїнськаPolski中文繁體中文日本語Tiếng ViệtAzərbaycan DiliՀայոց լեզուภาษาไทยTürk Diliქართველიবাংলাپښتوతెలుగుاردو한국어SrpskiБългарски