Prediction of solid–binder affinity in dry and aqueous systems: Work of adhesion approach vs. ideal tensile strength approach

Abstract

Wet granulation process requires the addition of a coating agent or binder, typically composed of surfactants such as hydroxypropyl-methylcellulose (HPMC), water and a small amount of filler such as stearic acid (SA). In dry granulation however, the coating agent is added to the system in the form of fine solid particles. In both cases, a successful granulation requires good affinity between host and guest particles. In this study, we compare two approaches to predict the binder-substrate affinity in dry and in aqueous media, one based on the work of adhesion and the other based on the ideal tensile strength (Rowe, 1988). The novelties of this paper are four folds. First, the equations used in both approaches are generalized and rewritten as a function of the Hildebrand solubility parameter δ. δ is obtained from molecular simulations or predicted from HSPiP group contribution method. Secondly, a correlation between δ and the experimental surface tension γ is established for cellulose derivative (such as HPMC and ethyl cellulose). Thirdly, the concept of ideal tensile strength, originally formalized by Gardon (1967) for binary systems, is extended to ternary systems and applied for granulation in aqueous media. Fourthly, the approaches are tested for various systems and compared to experimental observations. For dry binary systems, predicted adhesive and cohesive properties agree with literature experimental observations, but the work of adhesion approach performs better than the ideal tensile strength approach. Both approaches predict that HPMC is a good binder for microcrystalline cellulose (MCC). The results also indicate that polyethylene glycol 400 (PEG400) has a good affinity with HPMC and stearic acid. For ternary aqueous systems, the results fully agree with the observations of Laboulfie et al. (2013).

Structure of aqueous colloidal formulations used in coating and agglomeration processes: Mesoscale model and experiments

“…: Polyvinylpyrrolidone, MCC: Microcrystalline cellulose, HPMC: Hydroxypropyl-methylcellulose, SA: Stearic acid, O: A adhere on B, X: B adhere on A, M: A and B are mixed in water FromTable 7, we can see that the DPD simulations and Jarray et al's[4] work of adhesion approach tend to give similar predictions. All approaches predict that MCC and HPMC adhere on the surface of SA when they are dispersed in water.…”

“…Following our previous work [4], the solubility parameters needed to compute the Flory Huggins parameter χ are calculated using either molecular simulations (in Biovia's Material Studio software A C C E P T E D M A N U S C R I P T…”

“…25 of the stronger cohesive material [4]. Jarray et al extended the work of adhesion and the tensile strength equations originally formalized by Gardon [43] to ternary systems, and then predicted the affinity between different compounds in aqueous systems.…”

“…Jarray et al extended the work of adhesion and the tensile strength equations originally formalized by Gardon [43] to ternary systems, and then predicted the affinity between different compounds in aqueous systems. Tables 7 shows the affinity between the materials predicted using the DPD simulation results, and compares them with Jarray et al's [4] work of adhesion W Adhesion predictive model and tensile strength σ tensile predictive model.…”

“…compound B tend to adhere on compound A in water), and the letter "M" means compound A and B are mixed in water. σ tensile [4] DPD W Adhesion [4] σ tensile [4] DPD W Adhesion [4] σ tensile …”