Molecular dynamics simulation investigation on the anti-freezing mechanisms of CSH-GS/GO interfaces

[1]  Yi Yang,et al.  Freezing mechanism of NaCl solution ultra-confined on surface of calcium-silicate-hydrate: A molecular dynamics study , 2022, Cement and Concrete Research.

[2]  R. Cygan,et al.  Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces , 2021, The Journal of Physical Chemistry C.

[3]  D. Hou,et al.  Unraveling disadhesion mechanism of epoxy/CSH interface under aggressive conditions , 2021 .

[4]  N. Mitra,et al.  Molecular level study of uni/multi-axial deformation response of tobermorite 11 Å: A force field comparison study , 2021, Cement and Concrete Research.

[5]  Wei Zheng,et al.  Review of Vertical Graphene and its Applications. , 2021, ACS applied materials & interfaces.

[6]  D. Hou,et al.  Molecular dynamics simulation of the interfacial bonding properties between graphene oxide and calcium silicate hydrate , 2020, Construction and Building Materials.

[7]  D. Hou,et al.  Insights on the adhesive properties and debonding mechanism of CFRP/concrete interface under sulfate environment: From experiments to molecular dynamics , 2020 .

[8]  D. Hou,et al.  Molecular dynamics simulation study on interfacial shear strength between calcium-silicate-hydrate and polymer fibers , 2020 .

[9]  Ming Sun,et al.  Modified Lucas-Washburn function of capillary transport in the calcium silicate hydrate gel pore: A coarse-grained molecular dynamics study , 2020 .

[10]  Jie Yao,et al.  Experimental and molecular modeling of polyethylene fiber/cement interface strengthened by graphene oxide , 2020 .

[11]  Dongqing Wei,et al.  The inhibitory mechanism of l-lysine hydrochloride on the ice crystals growth by molecular dynamics , 2020 .

[12]  Yingfang Fan,et al.  Effects of Graphene Oxide Dispersion on Salt-Freezing Resistance of Concrete , 2020, Advances in Materials Science and Engineering.

[13]  Shaofan Li,et al.  Nanoengineering Microstructure of Hybrid C-S-H/Silicene Gel. , 2020, ACS applied materials & interfaces.

[14]  Amelia Carolina Sparavigna,et al.  Heightened Cold-Denaturation of Proteins at the Ice-Water Interface. , 2020, Journal of the American Chemical Society.

[15]  Chun Li,et al.  Graphene oxide in aqueous and nonaqueous media: Dispersion behaviour and solution chemistry , 2020 .

[16]  J. S. Francisco,et al.  Unraveling Molecular Mechanism on Dilute Surfactant Solution Controlled Ice Recrystallization. , 2020, Langmuir : the ACS journal of surfaces and colloids.

[17]  Dongsheng Zhang,et al.  Influence of stress damage and high temperature on the freeze–thaw resistance of concrete with fly ash as fine aggregate , 2019 .

[18]  Yu Zhang,et al.  Experiment and molecular dynamics study on the mechanism for hydrophobic impregnation in cement-based materials: A case of octadecane carboxylic acid , 2019 .

[19]  Tao Luo,et al.  The Effects of Nano-SiO2 and Nano-TiO2 Addition on the Durability and Deterioration of Concrete Subject to Freezing and Thawing Cycles , 2019, Materials.

[20]  D. Hou,et al.  Insights on the capillary transport mechanism in the sustainable cement hydrate impregnated with graphene oxide and epoxy composite , 2019, Composites Part B: Engineering.

[21]  Meijuan Xu,et al.  Confined interlayer water enhances solid lubrication performances of graphene oxide films with optimized oxygen functional groups , 2019, Applied Surface Science.

[22]  D. Panesar,et al.  Impact of graphene oxide and highly reduced graphene oxide on cement based composites , 2019, Construction and Building Materials.

[23]  M. Bazant,et al.  Multiscale poromechanics of wet cement paste , 2019, Proceedings of the National Academy of Sciences.

[24]  B. Kong,et al.  Spreading fully at the ice-water interface is required for high ice recrystallization inhibition activity , 2019, Science China Chemistry.

[25]  K. Liew,et al.  Graphene and graphene oxide in calcium silicate hydrates: Chemical reactions, mechanical behavior and interfacial sliding , 2019, Carbon.

[26]  D. Hou,et al.  Molecular dynamics modeling of the structure, dynamics, energetics and mechanical properties of cement-polymer nanocomposite , 2019, Composites Part B: Engineering.

[27]  Tianshu Li,et al.  Anomalous Stability of Two-Dimensional Ice Confined in Hydrophobic Nanopores. , 2019, ACS nano.

[28]  F. Stillinger,et al.  Combined molecular dynamics and neural network method for predicting protein antifreeze activity , 2018, Proceedings of the National Academy of Sciences.

[29]  C. Chung,et al.  Determination of air-void system and modified frost resistance number for freeze-thaw resistance evaluation of ternary blended concrete made of ordinary Portland cement/silica fume/class F fly ash , 2018, Cold Regions Science and Technology.

[30]  Khashayar Ebrahimi,et al.  A review of the impact of micro- and nanoparticles on freeze-thaw durability of hardened concrete: Mechanism perspective , 2018, Construction and Building Materials.

[31]  Emad Benhelal,et al.  Graphene-based nanosheets for stronger and more durable concrete: A review , 2018, Construction and Building Materials.

[32]  Amish J. Patel,et al.  Antifreeze protein hydration waters: Unstructured unless bound to ice , 2018, Proceedings of the National Academy of Sciences.

[33]  Alireza Joshaghani,et al.  Nano-SiO2 contribution to mechanical, durability, fresh and microstructural characteristics of concrete: A review , 2018, Construction and Building Materials.

[34]  Ali Deihimi,et al.  Experimental study and modeling of fiber volume effects on frost resistance of fiber reinforced concrete , 2018 .

[35]  T. Underwood,et al.  The Water-Alkane Interface at Various NaCl Salt Concentrations: A Molecular Dynamics Study of the Readily Available Force Fields , 2018, Scientific Reports.

[36]  Hongyan Ma,et al.  Reactive molecular dynamics and experimental study of graphene-cement composites: Structure, dynamics and reinforcement mechanisms , 2017 .

[37]  A. Zaoui,et al.  Wetting and nanodroplet contact angle of the clay 2:1 surface: The case of Na-montmorillonite (001) , 2017 .

[38]  G. Sant,et al.  Confined Water in Layered Silicates: The Origin of Anomalous Thermal Expansion Behavior in Calcium-Silicate-Hydrates. , 2016, ACS applied materials & interfaces.

[39]  Haiping Fang,et al.  Janus effect of antifreeze proteins on ice nucleation , 2016, Proceedings of the National Academy of Sciences.

[40]  A. Michaelides,et al.  Ice formation on kaolinite: Insights from molecular dynamics simulations. , 2016, The Journal of chemical physics.

[41]  Ali Nazari,et al.  Graphene oxide impact on hardened cement expressed in enhanced freeze-thaw resistance , 2016 .

[42]  A. Michaelides,et al.  Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations , 2016, Chemical reviews.

[43]  A. Bertram,et al.  Simulations of Ice Nucleation by Kaolinite (001) with Rigid and Flexible Surfaces. , 2016, The journal of physical chemistry. B.

[44]  Teng Tong,et al.  Investigation of the effects of graphene and graphene oxide nanoplatelets on the micro- and macro-properties of cementitious materials , 2016 .

[45]  Fengchao Wang,et al.  Compression Limit of Two-Dimensional Water Constrained in Graphene Nanocapillaries. , 2015, ACS nano.

[46]  Andrew H. Nguyen,et al.  Identification of Clathrate Hydrates, Hexagonal Ice, Cubic Ice, and Liquid Water in Simulations: the CHILL+ Algorithm. , 2015, The journal of physical chemistry. B.

[47]  Raffaela Cabriolu,et al.  Ice nucleation on carbon surface supports the classical theory for heterogeneous nucleation. , 2015, Physical review. E, Statistical, nonlinear, and soft matter physics.

[48]  A. Geim,et al.  Square ice in graphene nanocapillaries , 2014, Nature.

[49]  Q. Zeng,et al.  Heterogeneous nucleation of ice from supercooled NaCl solution confined in porous cement paste , 2015 .

[50]  Sun Ting,et al.  Use of graphene oxide nanosheets to regulate the microstructure of hardened cement paste to increase its strength and toughness , 2014 .

[51]  Zhiping Xu,et al.  Wetting of graphene oxide: a molecular dynamics study. , 2014, Langmuir : the ACS journal of surfaces and colloids.

[52]  Y. Ye,et al.  Effects of Freeze-Thaw Cycles and Seawater Corrosion on the Behavior of Reinforced Air-Entrained Concrete Beams with Persistent Loads , 2013 .

[53]  Sang-Jae Kim,et al.  The chemical and structural analysis of graphene oxide with different degrees of oxidation , 2013 .

[54]  K. Scrivener,et al.  Densification of C–S–H Measured by 1H NMR Relaxometry , 2013 .

[55]  A. Richardson,et al.  Freeze/thaw durability of concrete with synthetic fibre additions , 2012 .

[56]  K. Pilakoutas,et al.  Fatigue resistance and cracking mechanism of concrete pavements reinforced with recycled steel fibres recovered from post-consumer tyres , 2012 .

[57]  Jun Soo Kim,et al.  Understanding anisotropic growth behavior of hexagonal ice on a molecular scale: a molecular dynamics simulation study. , 2012, The Journal of chemical physics.

[58]  James T. Allen,et al.  Liquid-ice coexistence below the melting temperature for water confined in hydrophilic and hydrophobic nanopores , 2012 .

[59]  H. Lischka,et al.  Wettability of kaolinite (001) surfaces — Molecular dynamic study , 2011 .

[60]  M. Mahdavi,et al.  Application of Freezing to the Desalination of Saline Water , 2011 .

[61]  P. Monteiro,et al.  Nanostructure of calcium silicate hydrates in cements. , 2010, Physical review letters.

[62]  Markus J Buehler,et al.  A realistic molecular model of cement hydrates , 2009, Proceedings of the National Academy of Sciences.

[63]  Peter Rodgers,et al.  Nanoscience and technology : a collection of reviews from nature journals , 2009 .

[64]  A. Stukowski Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool , 2009 .

[65]  J. Kysar,et al.  Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene , 2008, Science.

[66]  F. Sanchez,et al.  Molecular dynamics modeling of the interface between surface functionalized graphitic structures and calcium-silicate-hydrate: interaction energies, structure, and dynamics. , 2008, Journal of colloid and interface science.

[67]  C. Vega,et al.  The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface. , 2006, The Journal of chemical physics.

[68]  P. Jungwirth,et al.  Brine rejection from freezing salt solutions: a molecular dynamics study. , 2005, Physical review letters.

[69]  C. Vega,et al.  A potential model for the study of ices and amorphous water: TIP4P/Ice. , 2005, The Journal of chemical physics.

[70]  C. Vega,et al.  The melting temperature of the most common models of water. , 2005, The Journal of chemical physics.

[71]  TieJun Zhang,et al.  Nanostructure of Calcium Silicate Hydrate Gels in Cement Paste , 2004 .

[72]  Randall T. Cygan,et al.  Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field , 2004 .

[73]  Peter V. Coveney,et al.  Large-scale molecular dynamics simulation of DNA: implementation and validation of the AMBER98 force field in LAMMPS , 2004, Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences.

[74]  M. Pigeon,et al.  Frost resistant concrete , 1996 .

[75]  M. Martín-Pastor,et al.  The use of CVFF and CFF91 force fields in conformational analysis of carbohydrate molecules. Comparison with AMBER molecular mechanics and dynamics calculations for methyl alpha-lactoside. , 1995, International journal of biological macromolecules.

[76]  D. Osguthorpe,et al.  Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase‐trimethoprim, a drug‐receptor system , 1988, Proteins.

[77]  S. A. Hamid The crystal structure of the 11Å natural tobermorite Ca2.25[Si3O7.5(OH)1.5] · 1H2O , 1981 .