This paper performs molecular dynamics simulations to investigate the role of the monovalent cations K, Na and the divalent cation Ca on the stability and swelling of montmorillonite. The recently developed CLAYFF for...This paper performs molecular dynamics simulations to investigate the role of the monovalent cations K, Na and the divalent cation Ca on the stability and swelling of montmorillonite. The recently developed CLAYFF force field is used to predict the basal spacing as a function of the water content in the interlayer. The simulations reproduced the swelling pattern of these montmorillonites, suggesting a mechanism of their hydration different （K＋ 〈 Na＋ 〈 Ca2＋） from that of K＋-, Na＋-, and Ca2＋-montmorillonites. In particular, these results indicate that the valence of the cations has the larger impact on the behaviour of clay water systems. It also finds that the differences in size and hydration energy of K＋, Na＋ and Ca2＋ ions have strong implications for the structure of interlayer. This leads to the differences in the layer spacings of the simulated K＋-, Na＋-, and Ca2＋-montmorillonites. Furthermore, these simulations show that the K cations interact strongly with the clay sheets for the dehydrated clay sheets, but for the hydrated clays the Ca cations interact clearly strongly with the clay sheets.展开更多
This study aims at evaluating the performance of thiamine as a new eco-friendly shale inhibitor in water-based drilling fluids(WBDFs).The evaluation experiments include sedimentation,bentonite inhibition,filtration,ze...This study aims at evaluating the performance of thiamine as a new eco-friendly shale inhibitor in water-based drilling fluids(WBDFs).The evaluation experiments include sedimentation,bentonite inhibition,filtration,zeta potential,thermal gravimetric analysis,scanning electron microscopy,X-ray diffraction,shale cuttings recovery,linear swelling and Fourier transform infrared spectroscopy(FTIR).The performance of thiamine was compared to potassium chloride.In contrast to deionized water,the aqueous solution of thiamine exhibited greater power to inhibit montmorillonite(Mt)dispersion,much more Mt loading capacity(280 g/L)and fluid loss,lower Mt mass loss,larger aggregated Mt particles,lower interlayer space of the Mt particles,less shale cuttings disintegration and lower linear swelling.Adsorption of thiamine on Mt led to a significant shift in the value of zeta potential(from-17.1 to+8.54 mV).Thiamine demonstrated superior inhibitive performance than potassium chloride.FTIR analysis confirmed that thiamine is adsorbed on Mt particles.The compatibility test revealed the compatibility of thiamine with conventional WBDF additives.It was concluded that the main probable inhibition mechanisms of thiamine are the cation exchange and Mt surface coating.In view of its prominent inhibition capacity and great environmental acceptability,thiamine is a promising inhibitor for drilling in water-sensitive formations.展开更多
We report on a molecular dynamics study of the swelling patterns of an Na-rich/Cs-poor montomorillonite and a Csmontomorillonite.The recently developed CLAYFF force field is used to predict the basal spacing as a func...We report on a molecular dynamics study of the swelling patterns of an Na-rich/Cs-poor montomorillonite and a Csmontomorillonite.The recently developed CLAYFF force field is used to predict the basal spacing as a function of the water content in the interlayer.The simulations reproduce the swelling patterns of the Na and Cs-montomorillonite,suggesting a mechanism of its hydration different from that of the montomorillonite.In addition,we find that the differences in size and hydration energy of Na and Cs ions have strong implications for the structure and the internal energy of interlayer water.In particular,our results indicate that the hydrate difference in the presence of coexistent Na and Cs has a larger influence on the behavior of a clay-water system.For Na-rich/Cs-poor montomorillonite,the hydration energy values of Na ions and water molecules each have a dramatic increase compared with those in Na-montomorillonite on the interlayer spacing,and the hydration energy values of Cs ions and water molecules decrease somewhat compared with those in Cs-montomorillonite.展开更多
The experimental prediction of the mechanical properties of minerals remains difficult because of their small particle size (typically < 2 micrometers). This work aims at examining, the effect of an applied mechani...The experimental prediction of the mechanical properties of minerals remains difficult because of their small particle size (typically < 2 micrometers). This work aims at examining, the effect of an applied mechanical constraint on the hydration behaviour in the case of Na rich-montmorillonite and its relation with the elastic properties. The mechanical constraint is created, at the laboratory scale, by applying a monoaxial pressure for unstressed host material (i.e. Na rich montmorillonite). The structural analysis before and after stress is achieved using an XRD profile modeling approach. This investigation allowed us to determine several structural parameters related to the nature, abundance, size, position and organization of exchangeable cation and water molecule in the interlamellar space along the c* axis. In order to evaluate the affected elastic properties, the GULP code have been used to study the structure and the interlamellar organization. Indeed, the bulk modulus and elastic constants of montmorilonite have been calculated from first principles within density functional theory (DFT). The obtained Young’s modulus for Na-montmorillonite interlayer varies from 5 GPa to 16 GPa. According to the interlamellar space configuration the calculated elastic constant tensors indicate that the a direction is slightly more flexible than the b direction. The calculated elastic constant tensor along c is much lower than the constants calculated along a and b.展开更多
基金Project supported by the Key Laboratory of Mountain Hazards and Earth Surface Processes, the Chinese Academy of Sciences
文摘This paper performs molecular dynamics simulations to investigate the role of the monovalent cations K, Na and the divalent cation Ca on the stability and swelling of montmorillonite. The recently developed CLAYFF force field is used to predict the basal spacing as a function of the water content in the interlayer. The simulations reproduced the swelling pattern of these montmorillonites, suggesting a mechanism of their hydration different （K＋ 〈 Na＋ 〈 Ca2＋） from that of K＋-, Na＋-, and Ca2＋-montmorillonites. In particular, these results indicate that the valence of the cations has the larger impact on the behaviour of clay water systems. It also finds that the differences in size and hydration energy of K＋, Na＋ and Ca2＋ ions have strong implications for the structure of interlayer. This leads to the differences in the layer spacings of the simulated K＋-, Na＋-, and Ca2＋-montmorillonites. Furthermore, these simulations show that the K cations interact strongly with the clay sheets for the dehydrated clay sheets, but for the hydrated clays the Ca cations interact clearly strongly with the clay sheets.
文摘This study aims at evaluating the performance of thiamine as a new eco-friendly shale inhibitor in water-based drilling fluids(WBDFs).The evaluation experiments include sedimentation,bentonite inhibition,filtration,zeta potential,thermal gravimetric analysis,scanning electron microscopy,X-ray diffraction,shale cuttings recovery,linear swelling and Fourier transform infrared spectroscopy(FTIR).The performance of thiamine was compared to potassium chloride.In contrast to deionized water,the aqueous solution of thiamine exhibited greater power to inhibit montmorillonite(Mt)dispersion,much more Mt loading capacity(280 g/L)and fluid loss,lower Mt mass loss,larger aggregated Mt particles,lower interlayer space of the Mt particles,less shale cuttings disintegration and lower linear swelling.Adsorption of thiamine on Mt led to a significant shift in the value of zeta potential(from-17.1 to+8.54 mV).Thiamine demonstrated superior inhibitive performance than potassium chloride.FTIR analysis confirmed that thiamine is adsorbed on Mt particles.The compatibility test revealed the compatibility of thiamine with conventional WBDF additives.It was concluded that the main probable inhibition mechanisms of thiamine are the cation exchange and Mt surface coating.In view of its prominent inhibition capacity and great environmental acceptability,thiamine is a promising inhibitor for drilling in water-sensitive formations.
文摘We report on a molecular dynamics study of the swelling patterns of an Na-rich/Cs-poor montomorillonite and a Csmontomorillonite.The recently developed CLAYFF force field is used to predict the basal spacing as a function of the water content in the interlayer.The simulations reproduce the swelling patterns of the Na and Cs-montomorillonite,suggesting a mechanism of its hydration different from that of the montomorillonite.In addition,we find that the differences in size and hydration energy of Na and Cs ions have strong implications for the structure and the internal energy of interlayer water.In particular,our results indicate that the hydrate difference in the presence of coexistent Na and Cs has a larger influence on the behavior of a clay-water system.For Na-rich/Cs-poor montomorillonite,the hydration energy values of Na ions and water molecules each have a dramatic increase compared with those in Na-montomorillonite on the interlayer spacing,and the hydration energy values of Cs ions and water molecules decrease somewhat compared with those in Cs-montomorillonite.
文摘The experimental prediction of the mechanical properties of minerals remains difficult because of their small particle size (typically < 2 micrometers). This work aims at examining, the effect of an applied mechanical constraint on the hydration behaviour in the case of Na rich-montmorillonite and its relation with the elastic properties. The mechanical constraint is created, at the laboratory scale, by applying a monoaxial pressure for unstressed host material (i.e. Na rich montmorillonite). The structural analysis before and after stress is achieved using an XRD profile modeling approach. This investigation allowed us to determine several structural parameters related to the nature, abundance, size, position and organization of exchangeable cation and water molecule in the interlamellar space along the c* axis. In order to evaluate the affected elastic properties, the GULP code have been used to study the structure and the interlamellar organization. Indeed, the bulk modulus and elastic constants of montmorilonite have been calculated from first principles within density functional theory (DFT). The obtained Young’s modulus for Na-montmorillonite interlayer varies from 5 GPa to 16 GPa. According to the interlamellar space configuration the calculated elastic constant tensors indicate that the a direction is slightly more flexible than the b direction. The calculated elastic constant tensor along c is much lower than the constants calculated along a and b.
