Simulation insight into water transport mechanisms through multilayer graphene-based membrane (English)
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In:
Computational Materials Science
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128
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87-97
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2016
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ISSN:
- Article (Journal) / Electronic Resource
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Title:Simulation insight into water transport mechanisms through multilayer graphene-based membrane
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Contributors:
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Published in:Computational Materials Science ; 128 ; 87-97
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Publication date:2016-10-28
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Size:11 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 128
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Quantum molecular dynamics: Accelerating diffusion via parallel replica method.Novoselov, I.I. / Yanilkin, A.V. et al. | 2016
- 8
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Molecular dynamics simulations of removal of cyanide from aqueous solution using boron nitride nanotubesAzamat, Jafar / Khataee, Alireza et al. | 2016
- 15
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A general computational method for electron emission and thermal effects in field emitting nanotipsKyritsakis, A. / Djurabekova, F. et al. | 2016
- 22
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Theoretical study of two-dimensional boron silicide from first-principlesLi, Qiang / Zhang, Rui / Lv, Tianquan et al. | 2016
- 29
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Development of physically based atomistic microstructures: The effect on the mechanical response of polycrystalsGruber, Jacob / Lim, Hojun / Abdeljawad, Fadi / Foiles, Stephen / Tucker, Garritt J. et al. | 2016
- 37
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A theoretical study of the effects of sp-elements on hydrogen in nickel-based alloysLiu, Wenguan / Qian, Yuan / Zhang, Dongxun / Zeng, Youshi / Han, Xingbo / Chu, Xinxin / Yin, Huiqin / Yang, Guo / Wang, Guanghua / Wu, Shengwei et al. | 2016
- 42
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Transmission electron microscopy as a realistic data source for the micromagnetic simulation of polycrystalline nickel nanowiresFrança, C.A. / Guerra, Y. / Valadão, D.R.B. / Holanda, J. / Padrón-Hernández, E. et al. | 2016
- 45
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Comparison of performance of van der Waals-corrected exchange-correlation functionals for interlayer interaction in graphene and hexagonal boron nitrideLebedeva, Irina V. / Lebedev, Alexander V. / Popov, Andrey M. / Knizhnik, Andrey A. et al. | 2016
- 59
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Lattice optimization of Si-Cu interfaces on atomic scaleJohansson, Dan / Hansson, Per / Melin, Solveig et al. | 2016
- 67
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Computational investigation of interstitial neon diffusion in pure hematiteBalout, Hilal / Roques, Jérôme / Gautheron, Cécile / Tassan-Got, Laurent et al. | 2016
- 75
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Selecting reliable interatomic potentials for classical molecular dynamics simulations of glasses: The case of amorphous SiO2Afify, N.D. / Mountjoy, G. / Haworth, R. et al. | 2016
- 81
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Vibration characteristics of three-dimensional metallic carbon nanostructures with interlocking hexagons pattern (T6 and T14): A molecular dynamics studyAjori, S. / Ansari, R. / Haghighi, S. et al. | 2016
- 87
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Simulation insight into water transport mechanisms through multilayer graphene-based membraneShahbabaei, Majid / Tang, Dai / Kim, Daejoong et al. | 2016
- 98
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Relation of cooling rate, undercooling and structure for rapid solidification of iron meltXu, Junfeng / Xiang, Min / Dang, Bo / Jian, Zengyun et al. | 2016
- 103
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Native point defects in Ti3GeC2 and Ti2GeCAssadi, M.H.N. / Katayama-Yoshida, H. et al. | 2016
- 109
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Multi-scale, multi-physics modeling of electrochemical actuation of Ni nanohoneycomb in waterZhang, Yuqi / Ngan, Alfonso H.W. et al. | 2016
- 121
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Simulations of the inelastic response of silicon to shock compressionStubley, P.G. / Higginbotham, A. / Wark, J.S. et al. | 2016
- 127
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A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computationsTeichert, Gregory H. / Gunda, N.S. Harsha / Rudraraju, Shiva / Natarajan, Anirudh Raju / Puchala, Brian / Garikipati, Krishna / Van der Ven, Anton et al. | 2016
- 140
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Band structure diagram paths based on crystallographyHinuma, Yoyo / Pizzi, Giovanni / Kumagai, Yu / Oba, Fumiyasu / Tanaka, Isao et al. | 2016
- 185
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Elastic and thermal properties of refractory high-entropy alloys from first-principles calculationsGe, Huijuan / Tian, Fuyang / Wang, Yang et al. | 2016
- 191
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Swelling and dimensional stability of xyloglucan/montmorillonite nanocomposites in moist conditions from molecular dynamics simulationsWang, Yan / Bergenstråhle-Wohlert, Malin / Tu, Yaoquan / Ågren, Hans / Berglund, Lars A. / Wohlert, Jakob et al. | 2016
- 198
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Atomic ordering in Cu-Al-Ni: Point approximation and Monte Carlo simulationsLanzini, F. et al. | 2016
- 207
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Grain-resolved kinetics and rotation during grain growth of nanocrystalline Aluminium by molecular dynamicsHoffrogge, Paul W. / Barrales-Mora, Luis A. et al. | 2016
- 223
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Ab-initio design of 3D carbyne-based materialTimoshevskii, A. / Kotrechko, S. / Matviychuk, Yu et al. | 2016
- 229
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An extended GTN model for indentation-induced damageChen, Youbin / Zhang, Chunyu / Varé, Christophe et al. | 2016
- 236
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Atomic self-diffusion anisotropy of HCP metals from first-principles calculationsZhang, Lian-Ji / Spiridonova, Tatiana I. / Kulkova, Svetlana E. / Yang, Rui / Hu, Qing-Miao et al. | 2016
- 243
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Stone-Wales defects in graphene-like boron nitride-carbon heterostructures: Formation energies, structural properties, and reactivityPetrushenko, Igor K. / Petrushenko, Konstantin B. et al. | 2016
- 249
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Thermal conductivity of bulk and nanowire of cubic-SiC from ab initio calculationsMalakkal, Linu / Szpunar, Barbara / Siripurapu, Ravi Kiran / Szpunar, Jerzy A. et al. | 2016
- 257
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Atomistic prediction of plane stress behavior of glassy thermosetsMoller, James C. / Kedziora, Gary S. / Barr, Stephen A. / Breitzman, Timothy D. / Berry, Rajiv J. et al. | 2016
- 278
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A first-principle study of the structural, elastic, lattice dynamical and thermodynamic properties of and phasesKandaskalov, Dmytro / Maugis, Philippe et al. | 2016
- 287
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Electronic and magnetic properties of Re-doped single-layer MoS2: A DFT studyZhao, Puju / Zheng, Jiming / Guo, Ping / Jiang, Zhenyi / Cao, Like / Wan, Yun et al. | 2016
- 294
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On the quantification of phase-field crystals model for computational simulations of solidification in metalsNourian-Avval, Ahmad / Asadi, Ebrahim et al. | 2016
- 302
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CPA descriptions of random Cu-Au alloys in comparison with SQS approachTian, Li-Yun / Ye, Li-Hua / Hu, Qing-Miao / Lu, Song / Zhao, Jijun / Vitos, Levente et al. | 2016
- 310
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Impingement of edge dislocations on atomically rough contactsDikken, R.J. / Thijsse, B.J. / Nicola, L. et al. | 2016
- 320
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On the plastic driving force of grain boundary migration: A fully coupled phase field and crystal plasticity modelZhao, L. / Chakraborty, P. / Tonks, M.R. / Szlufarska, I. et al. | 2016
- 331
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Molecular dynamics simulations of substitutional diffusionZhou, X.W. / Jones, R.E. / Gruber, J. et al. | 2016
- 337
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Metastable phases, phase transformation and properties of AlAs based on first-principle studyLiu, Chao / Ma, Mengdong / Yuan, Xiaohong / Sun, Hao / Ying, Pan / Xu, Bo / Zhao, Zhisheng / He, Julong et al. | 2016
- 343
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Effect of Al on the atomic structure in Zr50Cu40Al10 metallic glassZhang, X.F. / Pan, S.P. / Qiao, J.W. / Lan, A.D. et al. | 2016
- 348
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Molecular dynamics study of strain rate effects on tensile behavior of single crystal titanium nanowireChang, Le / Zhou, Chang-Yu / Wen, Lei-Lei / Li, Jian / He, Xiao-Hua et al. | 2016
- 359
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An atomic-level understanding of the strengthening mechanism of aluminum matrix composites reinforced by aligned carbon nanotubesXiang, Junfeng / Xie, Lijing / Meguid, Shaker A. / Pang, Siqin / Yi, Jie / Zhang, Yu / Liang, Ruo et al. | 2016
- 373
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Band offset engineering in C-functionalized boronitreneObodo, K.O. / Chetty, N. / Obodo, J.T. et al. | 2016
- 379
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Phase-field simulation of the microstructure evolution in the eutectic NiAl-34Cr systemKellner, Michael / Sprenger, Ioannis / Steinmetz, Philipp / Hötzer, Johannes / Nestler, Britta / Heilmaier, Martin et al. | 2016
- IFC
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IFC| 2016