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

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51

A comparative study on the oxidation of two-dimensional Ti 3 C 2 MXene structures in different environments

Lotfi, Roghayyeh, Naguib, Michael, Yilmaz, Dundar E., Nanda, Jagjit, van Duin, Adri C. T.

Journal:

Journal of Materials Chemistry A

Year:

2018

Language:

english

File:

PDF, 6.87 MB

english, 2018

52

ReaxFF: A Reactive Force Field for Hydrocarbons

van Duin, Adri C. T., Dasgupta, Siddharth, Lorant, Francois, Goddard, William A.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 880 KB

english, 2001

53

Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl−, methanol, and formic acid using a reactive force field

Kim, Sung-Yup, van Duin, Adri C.T., Kubicki, James D.

Journal:

Journal of Materials Research

Year:

2013

Language:

english

File:

PDF, 1015 KB

english, 2013

54

ReaxFF molecular dynamics simulation of intermolecular structure formation in acetic acid-water mixtures at elevated temperatures and pressures

Sengul, Mert Y., Randall, Clive A., van Duin, Adri C. T.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.67 MB

english, 2018

55

Mechanisms of Oriented Attachment of TiO 2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics

Raju, Muralikrishna, van Duin, Adri C. T., Fichthorn, Kristen A.

Journal:

Year:

2014

Language:

english

File:

PDF, 9.35 MB

english, 2014

56

A Reactive Force Field for Simulations of the Pyrolysis of Polysiloxanes into Silicon Oxycarbide Ceramics

Ponomarev, Ilia, van Duin, Adri C.T., Kroll, Peter

Journal:

The Journal of Physical Chemistry C

Year:

2019

Language:

english

File:

PDF, 43.71 MB

english, 2019

57

Development of Interatomic ReaxFF Potentials for Au–S–C–H Systems

Järvi, Tommi T., van Duin, Adri C. T., Nordlund, Kai, Goddard, William A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 940 KB

english, 2011

58

Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A ReaxFF molecular dynamics study

Mao, Qian, van Duin, Adri C.T., Luo, K.H.

Journal:

Year:

2017

Language:

english

File:

PDF, 1.94 MB

english, 2017

59

ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion

Weismiller, Michael R., Duin, Adri C. T. van, Lee, Jongguen, Yetter, Richard A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.11 MB

english, 2010

60

Reactive Molecular Dynamics Studies of DMMP Adsorption and Reactivity on Amorphous Silica Surfaces

Quenneville, Jason, Taylor, Ramona S., van Duin, Adri C. T.

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 3.77 MB

english, 2010

61

Effect of Strong Acid Functional Groups on Electrode Rise Potential in Capacitive Mixing by Double Layer Expansion

Hatzell, Marta C., Raju, Muralikrishna, Watson, Valerie J., Stack, Andrew G., van Duin, Adri C. T., Logan, Bruce E.

Journal:

Environmental Science & Technology

Year:

2014

Language:

english

File:

PDF, 3.87 MB

english, 2014

62

ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles

Broqvist, Peter, Kullgren, Jolla, Wolf, Matthew J., van Duin, Adri C. T., Hermansson, Kersti

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 1.28 MB

english, 2015

63

Determining in situ phases of a nanoparticle catalyst via grand canonical Monte Carlo simulations with the ReaxFF potential

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

Journal:

Catalysis Communications

Year:

2014

Language:

english

File:

PDF, 2.88 MB

english, 2014

64

Development of a ReaxFF potential for Pt–O systems describing the energetics and dynamics of Pt-oxide formation

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

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 9.43 MB

english, 2014

65

eReaxFF: A Pseudo-Classical Treatment of Explicit Electrons within Reactive Force Field Simulations

Islam, Md Mahbubul, Kolesov, Grigory, Verstraelen, Toon, Kaxiras, Efthimios, van Duin, Adri C.T.

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 4.03 MB

english, 2016

66

Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field

Kowalik, Malgorzata, Ashraf, Chowdhury, Damirchi, Behzad, Akbarian, Dooman, Rajabpour, Siavash, van Duin, Adri C.T.

Journal:

Journal of Physical Chemistry B

Year:

2019

Language:

english

File:

PDF, 5.83 MB

english, 2019

67

Reactive force field development for magnesium chloride hydrates and its application for seasonal heat storage

Pathak, Amar Deep, Nedea, Silvia V., van Duin, Adri C.T., Zondag, Herbert, Rindt, Camilo C.M., Smeulders, David M.J.

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.63 MB

english, 2016

68

Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems

Kanski, Michal, Maciazek, Dawid, Postawa, Zbigniew, van Duin, Adri C.T., Ashraf, Chowdhury, Garrison, Barbara J.

Journal:

The Journal of Physical Chemistry Letters

Year:

2018

Language:

english

File:

PDF, 1.51 MB

english, 2018

69

Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential

Kulkarni, Anant D., Truhlar, Donald G., Goverapet Srinivasan, Sriram, van Duin, Adri C. T., Norman, Paul, Schwartzentruber, Thomas E.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 2.93 MB

english, 2013

70

Dynamics of Confined Reactive Water in Smectite Clay–Zeolite Composites

Pitman, Michael C., van Duin, Adri C. T.

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 4.03 MB

english, 2012

71

Molecular Dynamics Study on the Influence of Additives on the High-Temperature Structural and Acidic Properties of ZSM-5 Zeolite

Joshi, Kaushik L., van Duin, Adri C. T.

Journal:

Year:

2013

Language:

english

File:

PDF, 1.38 MB

english, 2013

72

Effect of Metal Ion Intercalation on the Structure of MXene and Water Dynamics on its Internal Surfaces

Osti, Naresh C., Naguib, Michael, Ostadhossein, Alireza, Xie, Yu, Kent, Paul R.C., Dyatkin, Boris, Rother, Gernot, Heller, William T., van Duin, Adri C.T., Gogotsi, Yury, Mamontov, Eugene

Journal:

ACS Applied Materials & Interfaces

Year:

2016

Language:

english

File:

PDF, 719 KB

english, 2016

73

Metal-nanotube composites as radiation resistant materials

González, Rafael I., Valencia, Felipe, Mella, José, van Duin, Adri C. T., So, Kang Pyo, Li, Ju, Kiwi, Miguel, Bringa, Eduardo M.

Journal:

Applied Physics Letters

Year:

2016

Language:

english

File:

PDF, 667 KB

english, 2016

74

A ReaxFF Molecular Dynamics Study of Molecular-Level Interactions During Binder Jetting 3D-Printing

Gao, Yawei, Shin, Yun Kyung, Martinez, Daniel, Manogharan, Guha, van Duin, Adri C. T.

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 6.99 MB

english, 2019

75

Molecular-Dynamics-Based Study of the Collisions of Hyperthermal Atomic Oxygen with Graphene Using the ReaxFF Reactive Force Field

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

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 9.73 MB

english, 2011

76

Sulfur removal from petroleum coke during high-temperature pyrolysis. Analysis from TG-MS data and ReaxFF simulations

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

Journal:

Journal of Analytical and Applied Pyrolysis

Year:

2018

Language:

english

File:

PDF, 2.17 MB

english, 2018

77

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

Language:

english

File:

PDF, 12.81 MB

english, 2019

78

Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF

Bedrov, Dmitry, Smith, Grant D., van Duin, Adri C. T.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 4.40 MB

english, 2012

79

Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel

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

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 5.76 MB

english, 2010

80

Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force field

Zou, Chenyu, Shin, Yun Kyung, van Duin, Adri C.T., Fang, Huazhi, Liu, Zi-Kui

Journal:

Acta Materialia

Year:

2015

Language:

english

File:

PDF, 1.95 MB

english, 2015

81

Reactive Force Field Study of Li/C Systems for Electrical Energy Storage

Raju, Muralikrishna, Ganesh, P., Kent, Paul R. C., van Duin, Adri C. T.

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 1022 KB

english, 2015

82

Atomistic-scale simulations of the chemomechanical behavior of graphene under nanoprojectile impact

Yoon, Kichul, Ostadhossein, Alireza, van Duin, Adri C.T.

Journal:

Year:

2015

Language:

english

File:

PDF, 1.62 MB

english, 2015

83

Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization

Rahaman, Obaidur, van Duin, Adri C. T., Goddard, William A., Doren, Douglas J.

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 4.78 MB

english, 2011

84

Roadmap for densification in cold sintering: Chemical pathways

Ndayishimiye, Arnaud, Sengul, Mert Y., Sada, Takao, Dursun, Sinan, Bang, Sun Hwi, Grady, Zane A., Tsuji, Kosuke, Funahashi, Shuichi, van Duin, Adri C.T., Randall, Clive A.

Journal:

Year:

2020

File:

PDF, 998 KB

2020

85

Atomistic-Scale Simulations of the Initial Chemical Events in the Thermal Initiation of Triacetonetriperoxide

van Duin, Adri C. T., Zeiri, Yehuda, Dubnikova, Faina, Kosloff, Ronnie, Goddard, William A.

Journal:

Journal of the American Chemical Society

Year:

2005

Language:

english

File:

PDF, 741 KB

english, 2005

86

Development of a ReaxFF Reactive Force Field for the Pt−Ni Alloy Catalyst

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

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 2.99 MB

english, 2016

87

Atomistic-scale insights into the crosslinking of polyethylene induced by peroxides

Akbarian, Dooman, Hamedi, Hossein, Damirchi, Behzad, Yilmaz, Dundar E., Penrod, Katheryn, Woodward, W.H.Hunter, Moore, Jonathan, Lanagan, Michael T., van Duin, Adri C.T.

Journal:

Year:

2019

Language:

english

File:

PDF, 2.60 MB

english, 2019

88

Insights in the Plasma-Assisted Growth of Carbon Nanotubes through Atomic Scale Simulations: Effect of Electric Field

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

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 2.60 MB

english, 2012

89

Extension of the ReaxFF Combustion Force Field toward Syngas Combustion and Initial Oxidation Kinetics

Ashraf, Chowdhury, van Duin, Adri C.T.

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 1.93 MB

english, 2017

90

Mass diffusivity and thermal conductivity estimation of chloride-based salt hydrates for thermo-chemical heat storage: A molecular dynamics study using the reactive force field.

Pathak, Amar Deep, Heijmans, Koen, Nedea, Silvia, van Duin, Adri C.T., Zondag, Herbert, Rindt, Camilo, Smeulders, David

Journal:

International Journal of Heat and Mass Transfer

Year:

2020

File:

PDF, 2.79 MB

2020

91

Investigation of Complex Iron Surface Catalytic Chemistry Using the ReaxFF Reactive Force Field Method

Chenyu Zou, Adri Van Duin

Journal:

JOM Journal of the Minerals, Metals and Materials Society

Year:

2012

Language:

english

File:

PDF, 1.32 MB

english, 2012

92

Grotthuss vs Vehicular Transport of Hydroxide in Anion-Exchange Membranes: Insight From Combined Reactive and Nonreactive Molecular Simulations

Dong, Dengpan, Zhang, Weiwei, van Duin, Adri C.T., Bedrov, Dmitry

Journal:

The Journal of Physical Chemistry Letters

Year:

2018

Language:

english

File:

PDF, 1.28 MB

english, 2018

93

Chemomechanics control of tearing paths in graphene

Huang, Xu, Yang, Hui, van Duin, Adri C. T., Hsia, K. Jimmy, Zhang, Sulin

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 1.00 MB

english, 2012

94

Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures

Elodie Salmon, Adri C.T. van Duin, François Lorant, Paul-Marie Marquaire, William A. Goddard III

Journal:

Organic Geochemistry

Year:

2009

Language:

english

File:

PDF, 1.31 MB

english, 2009

95

A ReaxFF Investigation of Hydride Formation in Palladium Nanoclusters via Monte Carlo and Molecular Dynamics Simulations

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

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 2.30 MB

english, 2014

96

Development of a Transferable Reactive Force Field for Cobalt

LaBrosse, Matthew R., Johnson, J. Karl, van Duin, Adri C. T.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.77 MB

english, 2010

97

Global optimization of parameters in the reactive force field ReaxFF for SiOH

Larsson, Henrik R., van Duin, Adri C. T., Hartke, Bernd

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 779 KB

english, 2013

98

Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors

Su, Haibin, Nielsen, Robert J., van Duin, Adri C. T., Goddard III, William A.

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 598 KB

english, 2007

99

Peel-and-Stick: Mechanism Study for Efficient Fabrication of Flexible/Transparent Thin-film Electronics

Lee, Chi Hwan, Kim, Jae-Han, Zou, Chenyu, Cho, In Sun, Weisse, Jeffery M., Nemeth, William, Wang, Qi, van Duin, Adri C. T., Kim, Taek-Soo, Zheng, Xiaolin

Journal:

Scientific Reports

Year:

2013

Language:

english

File:

PDF, 840 KB

english, 2013

100

ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions

Ashraf, Chowdhury, Jain, Abhishek, Xuan, Yuan, van Duin, Adri C. T.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.74 MB

english, 2017

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