journal article·2023-08

Understanding the adsorption of air entraining agents on portlandite: A combined DFT and molecular dynamics investigation

Hongxia Zhao, Yong Yang, Xin Shu, Min Qiao, Lei Dong, Qianping Ran

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OpenAlex topics: Concrete and Cement Materials Research · Electrostatics and Colloid Interactions · Enhanced Oil Recovery Techniques

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References (62)

Show source-provided references
1. An introduction and questions to which answers are sought
2. Improvement of viscosity-modifying agents on air-void system of vibrated concrete10.1016/j.conbuildmat.2019.117843 ↗
3. Effect of air entrainment on the mechanical properties, chloride migration, and microstructure of ordinary concrete and fly ash concrete10.1061/(ASCE)MT.1943-5533.0002456 ↗
4. The effects of air entrainment and pozzolans on frost resistance of 50–60 MPa grade concrete10.1016/j.conbuildmat.2006.02.002 ↗
5. Influence of ground pumice on compressive strength and air content of both non-air and air entrained concrete in fresh and hardened state10.1016/j.conbuildmat.2018.07.183 ↗
6. Ultrasonic techniques for air void size distribution and property evaluation in both early-age and hardened concrete samples10.3390/app7030290 ↗
7. The influence of selected new generation admixtures on the workability, air-voids parameters and frost-resistance of self compacting concrete10.1016/j.conbuildmat.2011.12.107 ↗
8. The rheological properties of selfcompacting concrete containing superplasticizer and air-entraining agent10.1016/j.conbuildmat.2018.01.169 ↗
9. Isralachvili · 1991
10. The effect of superplasticizers on the entrained air-void system in concrete10.1016/0008-8846(86)90110-9 ↗
11. A review on natural surfactants10.1039/C5RA11101C ↗
12. Mechanisms of air entrainment in concrete10.1016/j.cemconres.2004.07.026 ↗
13. Chemical admixtures-chemistry, applications and their impact on concrete microstructure and durability10.1016/j.cemconres.2015.05.016 ↗
14. The feasibility of synthetic surfactant as an air entraining agent for the cement matrix10.1016/j.conbuildmat.2007.05.002 ↗
15. W. L. Dolch, Air-entraining admixtures, in: V.S.B.T.-C.A.H. (Ed.), Concr. Admixtures Handb, Second E. Ramachandran, Elsevier, Park Ridge, NJ, 1996, pp. 518-557.10.1016/B978-081551373-5.50012-X ↗
16. Automated air void analysis of hardened concrete-a Round Robin study10.1016/j.cemconres.2006.03.005 ↗
17. Automated determination of entrained air-void parameters in hardened concrete
18. Fractal analysis of effect of air void on freeze-thaw resistance of concrete10.1016/j.conbuildmat.2013.04.040 ↗
19. Effect of bubble feature parameters on rheological properties of fresh concrete10.1016/j.conbuildmat.2018.11.088 ↗
20. Freezing of air-entrained cement-based materials and specific actions of air-entraining agents10.1016/S0958-9465(02)00099-9 ↗
21. Effect of air voids on salt scaling and internal freezing10.1016/j.cemconres.2009.09.027 ↗
22. Measurement and simulation of dendritic growth of ice in cement paste10.1016/j.cemconres.2010.03.008 ↗
23. Using X-ray computed tomography to investigate mortar subjected to freeze-thaw cycles10.1016/j.cemconcomp.2020.103520 ↗
24. Freezing-thawing damage characteristics and calculation models of aerated concrete
25. Freeze-thaw resistance of concrete with marginal air content
26. Gemini surfactants as novel air entraining agents for concrete10.1016/j.cemconres.2017.05.019 ↗
27. G. Christodoulou, A comparative study of the effects of silica fume, metakaolin and pfa on the air content of fresh concrete, Soc. Chem. Ind. (2000).
28. Freeze-thaw resistance of normal and high strength concretes produced with fly ash and silica fume10.1155/2015/830984 ↗
29. Banfill · 1990
30. Generation and stability of bubbles in a cement based slurry10.1016/j.cemconres.2014.02.008 ↗
31. Observations of air-bubbles escaped from fresh cement paste10.1016/j.cemconres.2009.01.019 ↗
32. Effect of nano-SiO2 hydrosol on size distribution, coalescence and collapse of entrained air bubbles in fresh cement mortar10.1016/j.conbuildmat.2020.120277 ↗
33. Effect of surfactants on the yield stress of cement paste10.1016/j.cemconres.2017.04.015 ↗
34. Tunstall · 2016
35. Atomistic simulation of the adsorption of calcium and hydroxyl ions onto portlandite surfaces-towards crystal growth mechanisms10.1016/j.cemconres.2015.11.008 ↗
36. Changes in portlandite morphology with solvent composition: Atomistic simulations and experiment10.1016/j.cemconres.2011.04.009 ↗
37. Molecular structure and dynamics of an aqueous sodium chloride solution in nano-pores between portlandite surfaces: a molecular dynamics study10.1039/C5CP05884H ↗
38. Assessment of structural, thermal, and mechanical properties of portlandite through molecular dynamics simulations10.1016/j.jssc.2016.09.026 ↗
39. Morphology Prediction of Portlandite: Atomistic Simulations and Experimental Research10.1016/j.apsusc.2019.144296 ↗
40. J.W. Anthony, R.A. Bideaux, K.W. Bladh, M.C. Nichols, Handbook of Mineralogy, Halides, Hydroxides, Oxides, Vol. III, Mineral data publishing, 1997.
41. Influence of admixtures on the morphology of calcium hydroxide formed during tricalcium silicate hydration10.1016/0008-8846(72)90022-1 ↗
42. Frisch · 2009
43. Chemical hardnesses of atoms and molecules from frontier orbitals10.1016/S0009-2614(97)00799-9 ↗
44. Quantum chemical calculations on alpha-substituted ethyl cations: A comparison between B3LYP and post-HF methods10.1021/jp983114u ↗
45. The binding of calcium ion with different groups of superplasticizers studied by three DFT methods, B3LYP, M06–2X and M0610.1016/j.commatsci.2018.05.034 ↗
46. Continuum solvation models: a new approach to the problem of solute’s charge distribution and cavity boundaries10.1063/1.473558 ↗
47. Atomistic insights into heterogeneous reaction of formic acid on mineral oxide particles10.1016/j.chemosphere.2021.132430 ↗
48. A GPU-accelerated fast multipole method for GROMACS: Performance and accuracy10.1021/acs.jctc.0c00744 ↗
49. The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin10.1021/ja00214a001 ↗
50. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids10.1021/ja9621760 ↗
51. Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field10.1021/jp0363287 ↗
52. Molecular dynamics modeling of CO2 and poly(ethylene glycol) in montmorillonite: the structure of clay-polymer composites and the incorporation of CO210.1021/jp405321t ↗
53. Molecular dynamics study of the polymer clay nanocomposites (PCNs): Elastic constants and basal spacing predictions10.1016/j.commatsci.2013.04.015 ↗
54. Interfacial connection mechanisms in calcium-silicate-hydrates/polymer nanocomposites: A molecular dynamics study10.1021/acsami.7b12795 ↗
55. Accurate simulation of surfaces andinterfaces of face-centered cubic metals using 12–6 and 9–6 Lennard-Jones potentials10.1021/jp801931d ↗
56. A smooth particle mesh Ewald method10.1063/1.470117 ↗
57. LINCS: A linear constraint solver for molecular simulations10.1002/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H ↗
58. Quantum chemical approach of corrosion inhibition10.1016/S0013-4686(03)00307-4 ↗
59. The mechanism of restructuring of surfactant monolayer on mica surface in aqueous solution: molecular dynamics simulation10.1080/08927022.2017.1391384 ↗
60. A computer modeling study of the competitive adsorption of water and organic surfactants at surfaces of the mineral scheelite10.1021/la049796w ↗
61. The weighted histogram analysis method for free-energy calculations on biomolecules. I. The method10.1002/jcc.540130812 ↗
62. G_wham a free weighted histogram analysis implementation including robust error and autocorrelation estimates10.1021/ct100494z ↗