Expansive soil, characterized by significant swelling-shrinkage behavior, is prone to cracking under wet-dry cycles, severely compromising engineering stability. This study combines experimental and molecular dynamics (MD) simulation approaches to systematically investigate the improvement effects and micromechanisms of polyvinyl alcohol (PVA) on expansive soil. First, direct shear tests were conducted to analyze the effects of PVA content (0 %-4 %) and moisture content (30 %-50 %) on the shear strength, cohesive force, and internal friction angle of modified soil. Results show that PVA significantly enhances soil cohesive force, with optimal improvement achieved at 3 % PVA content. Second, wet-dry cycle experiments revealed that PVA effectively suppresses crack propagation by improving tensile strength and water retention. Finally, molecular dynamics simulations uncovered the distribution of PVA between montmorillonite (MMT) layers and its influence on interfacial friction behavior. The simulations demonstrated that PVA forms hydrogen bonding networks, enhancing interlayer interactions and frictional resistance. The improved mechanical performance of PVAmodified soil is attributed to both nanoscale bonding effects and macroscale structural reinforcement. This study provides theoretical insights and technical support for expansive soil stabilization.

In view of the pollution of unpaved road dust in the current mines, this study demonstrated the excellent dust suppression performance of the dust suppressant by testing the dynamic viscosity, penetration depth and mechanical properties of the dust suppressant, and apply molecular dynamics simulations to reveal the interactions between substances. The results showed that the maximum dust suppression rate was 97.75 % with a dust suppressant formulation of 0.1 wt% SPI + 0.03 wt% Paas + NaOH. The addition of NaOH disrupts the hydrogen bonds between SPI molecules, which allows the SPN to better penetrate the soil particles and form effective bonding networks. The SPI molecules rapidly absorb onto the surface of soil particles through electrostatic interactions and hydrogen bonds. The crosslinking between SPI molecules connects multiple soil particles, forming larger agglomerates. The polar side chain groups in the SPN interact with soil particles through dipole-dipole interactions, further stabilizing the agglomerates and resulting in an enhanced dust suppression effect. Soil samples treated with SPN exhibited higher compressive strength values. This is primarily attributed to the stable network structure formed by the SPN dust suppressant within the soil. Additionally, the SPI molecules and sodium polyacrylate (Paas) molecules in SPN contain multiple active groups, which interact under the influence of NaOH, restricting the rotation and movement of molecular chains. From a microscopic perspective, the SPN dust suppressant further strengthens the interactions between soil particles through mechanisms such as liquid bridge forces, which contribute to the superior dust suppression effect at the macroscopic level.

The creep behavior of net-like red soils mainly depends on the micromechanical behavior of clay mineral atoms at the nanoscale. The 1M-tv configuration of illite determined by the experiments of XRD and SEM-EDS, was utilized to address the mechanical properties along various loading directions using the conventional molecular dynamics (MD) simulation method. Furthermore, a novel MD simulation method based on transition state theory was proposed to discuss temperature effects. Simulated results indicate that the ultimate stress value under tensile perpendicular to the illite layer is minimal relative to the transverse direction, the in-plane shear has more resistance to overcome than the transverse shear. Amounts of the tensile, compressive, and shear strengths of illite decrease with increasing temperature, while the strain of steady-state creep at the same loading applied time increases with the temperature. An energy barrier to enter the accelerated creep destruction phase is about 18 kcal/mol. Moreover, the improved MD simulation method can extend the time scale from 200 ps to 186 days. These results may conclude that the proposed MD simulation method may provide a powerful tool to investigate the creep behaviors of clay minerals at experimentally relevant timescales at the nanoscale.

Melt-processed starch-based film formulations with market-competitive qualities and scalability for commercialization are developed in this study, unlike solvent casting, which has major technical and operational restrictions. First, a computational approach was utilized to understand the plasticization effect at molecular level and the same was validated with the experimental approach. The experimental process involved varying of glycerine content in the formulations (15-25 wt%) along with melt processing temperature (80 degrees C-140 degrees C), to deliver superior properties without the use of secondary fillers and additives. In comparison to other compositions, the starch-based system with 15 % glycerine and a processing temperature of 140 degrees C demonstrated the best properties in terms of mechanical (tensile strength: 20.5 MPa) and wettability (contact angle similar to 93.8 degrees). The thermal stability of films declined as the glycerine level was increased. It is noteworthy that the films underwent similar to 94 % weight loss within 30 days in soil compost admixture under ambient conditions. This study would facilitate future development of starch-based low-cost, high-value packaging products.

The development of biodegradable slow-release fertilizers derived from lignocellulosic materials is essential for mitigating environmental pollution and ecological damage associated with petroleum-based components in conventional fertilizers, as well as for enhancing agricultural productivity. In this study, a Camellia oleifera Abel. shell based slow-release fertilizer (COSU) was prepared by molten urea impregnation method. FTIR NMR, SEM, EDX, BET and molecular dynamic simulation were used to reveal the urea storage and slow-release mechanisms of COSU at the cell wall and molecular level. These results indicated the role of the cellular tissue structure with its pore structure in the storage and slow release of urea and demonstrate the molecular behavior of urea adsorption and release on lignocellulosic chemical component. The maximum nitrogen loading rate of COSU was 36.58 % and the cumulative release rate over 28 days was 75.08 %, which met the GBT23348-2009 standard. The multiple coupling regulatory mechanism of the cell wall - lignocellulosic molecules of urea store and releasing were discussed and proposed. Pot experiments confirmed that the prepared slow-release fertilizer not only stimulated the growth of corn seedlings but also contributed to an increase in soil humus. The findings of this research provide a new insight and a solid theoretical foundation for the development of lignocellulose-based slow-release fertilizers, offering a sustainable alternative to traditional fertilizers and contributing to a greener agricultural future.

Expansive soils are known to be hazardous materials for infrastructure due to their high shrinking or swelling potential. Understanding the shrinking factors of expansive soils such as montmorillonite (MMT) is essential for predicting their mechanical properties. The interactions between the components of Na-MMT clays, e.g., MMT layer-layer (LL), layer-cation (LC), layer-water (LW) and water-cation (WC), are responsible for its shrinking behavior. In this study, molecular dynamics simulation and grand canonical Monte Carlo simulations are used to investigate the interaction energy evolution in the layered structure of Na-MMT for the shrinkage mechanisms analysis of clay. The results of simulation indicate that the magnitude of the interaction energy contributed by the interlayer cations dehydration is the driving force of the interlayer shrinkage. Furthermore, in the hydrated state, with one water layer, two water layers and three water layers, the attractive interactions between WC and LW, maintain the stability of the clay layers. However, at the dry state, the interaction energy between layers and cations appears to be the most essential component in holding the stacked layers together, which provides structural stability to the clay sheets. Finally, the study reveals that intermolecular interactions contribute to the mechanical properties of clays such as cohesive and elastic properties.

Epoxy resins exhibit outstanding curability, durability, and environmental compatibility, rendering them extensively utilized in the realm of engineering curing. Nevertheless, the current curing mechanism of epoxy-based resins in cohesion with sand remains inadequately elucidated, significantly impeding their applicability within the domain of soil curing. This study employed molecular dynamics simulations to investigate the adsorption behavior of three distinct types of epoxy resins on the sand surface: diglycidyl ether of bisphenol-A epoxy resin (DGEBA), diglycidyl ether 4,4 '-dihydroxy diphenyl sulfone (DGEDDS), and aliphatic epoxidation of olefin resin (AEOR). The objective was to gain insights into the interactions between the sand surface and the epoxy resin polymers. The results demonstrated that DGEDDS formed a higher number of hydrogen bonds on the sand surface, leading to stronger intermolecular interactions compared to the other two resins. Furthermore, the mechanical properties of the adsorbed models of the three epoxy resins with sand were found to be relatively similar. This similarity can be attributed to their comparable chemical structures. Finally, analysis of the radius of gyration for the adsorbed epoxy resins revealed that AEOR exhibited a rigid structure due to strong molecular interactions, while DGEDDS displayed a flexible structure owing to weaker interactions.

Electrokinetic-Permeable Reaction Barrier (EK-PRB) coupled remediation technology can effectively treat heavy metal-contaminated soil near coal mines. This study was conducted on cadmium (Cd), a widely present element in the soil of the mining area. To investigate the impact of the voltage gradient on the remediation effect of EKPRB, the changes in current, power consumption, pH, and Cd concentration content during the macroscopic experiment were analyzed. A three-dimensional visualized kaolinite-heavy metal-water simulation system was constructed and combined with the Molecular Dynamics (MD) simulations to elucidate the migration mechanism and binding active sites of Cd on the kaolinite (001) crystalline surface at the microscopic scale. The results showed that the voltage gradient positively correlates with the current, power consumption, and Cd concentration during EK-PRB remediation, and the average removal efficiency increases non-linearly with increasing voltage gradient. Considering power consumption, average removal efficiency, and cost-effectiveness, the voltage range is between 1.5 and 3.0 V/cm, with 2.5 V/cm being the optimal value. The results of MD simulations and experiments correspond to each other. Cd2+ formed a highly stable adsorption structure in contrast to the Al-O sheet on the kaolinite (001) crystalline surface. The mean square displacement (MSD) curve of Cd2+ under the electric field exhibits anisotropy, the total diffusion coefficient DTotal increases and the Cd2+ migration rate accelerates. The electric field influences the microstructure of Cd2+ complexes. With the enhancement of the voltage gradient, the complexation between Cd2+ and water molecules is enhanced, and the interaction between Cd2+ and Cl- in solution is weakened.