Microscopic comparison and experimental verification method for wettability of similar surfactants on coal dust

A microscopic comparison and experimental verification method for the wettability of similar surfactants on coal dust comprises the following steps:

• S1:
• collecting a coal sample on site from a mining area, crushing the coal sample into powder, and then analyzing the coal sample by infrared spectroscopy and nuclear magnetic resonance spectroscopy to obtain information on functional groups and carbon structure molecules;
• and constructing three-dimensional macromolecular models of the coal sample and at least three similar surfactants respectively in combination with molecular design software ACD/ChemSketch and Materials Studio, wherein the similar surfactants refer to surfactants which are all anionic surfactants or are all nonionic surfactants;
• S2:
• constructing a surfactant-coal molecule electrostatic interaction model and providing a principle of opposite potentials attract in combination with competitive adsorption, and analyzing an orbital energy difference and an electrostatic potential difference between surfactant molecules and coal molecules;
• wherein the surfactant-coal molecule electrostatic interaction model involves a density functional theory, and B3LYP-D3 functional is selected with 6-311+G** as a basis set, and electrostatic potentials and orbital energy are visualized through Multiwfn+VMD;
• positive and negative electrostatic potential extremes of surfactant molecules are analyzed;
• if the negative or positive potential extreme of a surfactant molecule is less than that of a water molecule, interaction strength between the surfactant molecule and the water molecule is greater than interaction strength between water molecules, and water molecules are adsorbed near the surfactant molecule, thereby improving wettability;
• therefore, the greater the orbital energy difference and the electrostatic potential extreme, the better the wetting effect of a surfactant, and the better the wetting effect of the surfactant on coal dust;
• S3:
• analyzing the strength and energy of hydrogen bonds between surfactant molecules and water molecules, wherein the strength is determined by the bond angle and bond length of the formed hydrogen bonds;
• and calculating average values of the bond length, bond angle and hydrogen bond energy of the hydrogen bonds formed between the surfactant molecules and the water molecules;
• the greater the strength of the hydrogen bonds formed between the surfactant molecules and the water molecules, the smaller the energy, the better the absorption effect on water molecules, and the better the wetting effect on the coal dust;
• S4:
• constructing a surfactant-coal-water molecular periodic solution model, giving charges to the model through a COMPASSII force field, and then performing geometry optimization on the model to achieve a stable geometry;
• S5:
• performing NPT simulation on the periodic solution model subjected to geometry optimization until the density of coal molecules, surfactant molecules and water molecules is consistent with experimental conditions, then performing NVT simulation, observing the movement of water molecules in different surfactant systems, and calculating the number of hydrogen bonds formed between various surfactants in an equilibrium state and the water molecules and interaction energy between the surfactants and the water molecules, wherein
• a calculation formula of the interaction energy is expressed as:
• E
• int
• (
• surfactant
• -
• water
• )
• =
• E
• total
• -
• E
• water
• -
• E
• coal
• +
• surfactant
• -
• E
• surfactant
• -
• E
• coal
• +
• water
• +
• E
• coal
• +
• E
• surfactant
• +
• water
• 2
• E
• int
• (
• coal
• -
• surfactant
• )
• =
• E
• total
• -
• E
• surfactant
• -
• E
• coal
• +
• water
• -
• E
• coal
• -
• E
• surfactant
• +
• water
• +
• E
• water
• -
• E
• coal
• +
• surfactant
• 2
• Eint(surfactant−water) where is interaction energy between a surfactant and water in the system;
• Eint(coal−surfactant) is an interaction energy between coal and the surfactant in the system;
• Etotal is a total energy of the system;
• Ecoal, Ewater and Esurfactant are the energy of coal, the energy of water and the energy of the surfactant, respectively;
• Ecoal+water, Ecoal+surfactant and Esurfactant+water are respectively total energies of two components in the system:
• the total energy of coal and water, the total energy of coal and the surfactant, the total energy of the surfactant and water;
• and the total energies of two components are calculated by removing a third component from the system, that is, Ecoal+water=Etotal−Esurfactant·Ecoal+surfactant=Etotal−Ewater, and Esurfactant+water=Etotal−Ecoal;
• the number of hydrogen bonds and interaction energy between various surfactants and water molecules are calculated;
• the more the hydrogen bonds formed between the surfactants and water molecules, the greater the interaction energy between the surfactants and water molecules, the better the adsorption effect on water molecules during a dynamic adsorption process, and the better the wettability exhibited;
• and
• S6:
• selecting multiple concentration gradients within a concentration range of 0.01-0.14% to prepare various surfactant solutions, and defining the concentration of a surfactant when the surface tension reaches the minimum value as the optimal use concentration of the surfactant;
• pouring the weighed coal dust into a beaker containing the surfactant solution of the optimal concentration according to a ratio of 0.5 g coal powder to 250 mL surfactant solution of the optimal concentration, and recording the time the coal dust takes from coming into contact with the liquid surface to completely sinking into the liquid surface, the shorter the time, the better the wettability on coal, thereby verifying that the wettability under experimental conditions is consistent with the wettability of the surfactant on the coal dust obtained by the microscopic determination method from two perspectives:
• the orbital energy difference and electrostatic potential difference in quantum mechanics in step S2, and the number of hydrogen bonds and interaction energy in molecular dynamics in steps S3-S5.