Ternary Solvent System Research Articles

A Universal Ternary Solvent System of Surface Passivator Enables Perovskite Solar Cells with Efficiency Exceeding 26.

Surface passivation is a vital approach to improve the photovoltaic performance of perovskite solar cells (PSCs), in which the passivator solvent is an inevitable but easy-ignored factor on passivation effects. Herein, a universal ternary solvent system of surface passivators is proposed through comprehensively considering the solubility and selective perovskite dissolution of the solvent to maximize the passivation effect. Tetrahydrothiophene 1-oxide (THTO) is selected as the passivation promoter by comparing the binding energy with perovskite and the ability to distort the perovskite lattice among various aprotic polar solvent molecules, which can facilitate the passivator's reaction with perovskite and achieve sufficient passivation on perovskite surface. Besides, chlorobenzene (CB) is used as the diluting agent to minimize the amount of isopropanol (IPA), inhibiting the additional solvent-induced defects. As a result, the planar PSCs achieve a power conversion efficiency (PCE) of 26.05%, (certificated 25.66%). Besides, the unencapsulated devices exhibit enhanced stability, which can maintain 95.23% and 95.68% of their initial PCE after 2000h of storage in ambient air and 800h of light-soaking in N2-glovebox. Moreover, this ternary solvent system also exhibits a well applicability and reliability in different passivator such as PEAI, BAI, and so on.

Precursor Ink Engineering to Implement Vacuum Extraction Method for Scalable Production of Perovskite Solar Cells.

Engineering perovskite precursor ink to widen the processing window is crucial to obtaining uniform, compact, and pinhole-free perovskite films at scale using industrially relevant solution coating techniques. Here, we introduce a ternary solvent system and systematically investigate the impacts of coordinating solvents, N-methyl-2-pyrrolidone (NMP) and N,N'-dimethylpropyleneurea (DMPU), on the physical properties of the slot-die-coated perovskite films and on the corresponding device performance. Tailoring NMP and DMPU concentrations in the precursor ink allows us to control the perovskite intermediate phase formation and widen the processing window, enabling the reproducible production of perovskite films with high photoelectrical quality at scale. Using the optimized precursor ink, we demonstrate slot-die-coated perovskite minimodules with power conversion efficiencies of 19 and 16% on 56 and 100 cm2 substrates, respectively.

Preparation of nanoporous poly (L-lactic acid) microspheres with controllable morphology via thermally-induced phase separation

This article describes a facile method to prepare nanoporous poly (l-lactic acid) microspheres via a thermally-induced phase separation method with controllable diameters. It was found that the morphology and diameter of PLLA microspheres were easily controlled by adjusting solvent ratio, quenching temperature, and PLLA concentrations. The results revealed that by using a ternary solvent system consisting of 1,3-dioxolane as a good solvent, 2-butanone as mid-solvent, and water as a poor solvent, the diameter of PLLA microspheres can be easily controlled by changing the ratio of 1,3-dioxolane and water. The diameter of PLLA microspheres prepared ranged from 28.8 ± 5.9 μm to 63.8 ± 12.5 μm. Moreover, the evolution of PLLA spherulitic structures grown from polymer solution was confirmed as well through varying solvent ratios and PLLA concentrations. The presence of water as a non-solvent governed the phase separation mechanism of the phase separation process. At the same time, the diameter of the spherulites is affected by the ratio of 1,3-dioxolane controlling the polymer crystallization process in the polymer-rich region. Interestingly, the surface of these spherulites contains nanopores due to the stacking of lamellar crystals of PLLA during polymer crystallization which contributed to its superhydrophobicity and superoleophilicity. Hence, the prepared PLLA spherulites were utilized as PLLA microspheres with nanoporous surfaces for the adsorption and removal of oil in oil/water and oil-in-water emulsion. This facile method provides a novel pathway to prepare nanoporous PLLA microspheres with controllable diameters for eco-friendly oil/water and oil-in-water separation applications.

Mussel-inspired ionic hydrogel for tactile perception: Toward versatility, robustness and sustainability

The ever-growing wearable and implantable medical devices have spawned an urgent demand for integrating tactile sensors and portable power sources into a single device. However, identifying a suitable material that balances electronic and mechanical performance to simultaneously meet the requirements of high biocompatibility, elasticity, conductivity, and versatility for such soft electronic applications remains a challenge. Here, highly conductive and robust ionic hydrogel is synthesized via a mussel-inspired strategy, where cellulose nanofibers (CNFs) and ZIF-8 particles are introduced into poly(acrylic acid-co-2-(methacryloyloxy)ethyl trimethylammonium chloride) (PADH) matrix for achieving mechanical reinforcement. Besides adhesive strengths of 30.26 kPa, strong hydrogen-bonding central to the embedded CNFs/ZIF-8 joint induces densely cross-linked tough panel points and soft-hard layered network structure that provide tensile strength of 110 kPa, elongation at break up to 697 % (increased by ∼2.2 times and ∼1.9 times, respectively) and compressive strength of 984 kPa. Excellent self-healing (89 % within 12 h) and self-adhesion capabilities (adhesion strength of about 30.26 kPa) are also witnessed, which can be attributed to the reversibility of the abundant hydrogen bonds. Meanwhile, the ion-rich tunnels promoted by the migration of IL/Gly/H2O ternary solvent system (EgHTS) not only significantly enhance the ionic conductivity, but also improve temperature tolerance and provide prolonged resistance to dehydration. The dynamical balance of the electric double layers at the CNF-ZIF-PADH interface leads to highly stable and durable hybrid triboelectric-piezoresistive sensors that are capable identifying both the physical characteristic of dynamic objects and static forces while harvesting mechanical energy, thus enabling versatile, robust, temperature-tolerant conductive hydrogels for self-powered soft electronics.

Effect of conductive polyaniline on the cationic and anionic dye adsorption properties of amphoteric alginate/chitosan composite foams

Doped polyaniline is a widely used conductive material and could be used for adsorption based on the electrostatic neutralization effect through the protonation of the imine group. However, the adsorption effect and mechanism towards cationic and anionic pollutants are not clear. Herein, the conductive sulfonic acid doped polyaniline was introduced into alginate/chitosan amphoteric composite foams prepared with a thermal induced phase separation technique. The composite foams were characterized in terms of scanning electron microscopy, Fourier transform infrared spectroscopy, X-ray diffraction, and electrochemical impedance. The composite foam exhibited rich pores and fibrous matrix due to the unique ternary solvent system. The polyaniline was well-distributed and enhanced the cationic dye adsorption ability, contrary to that of anionic dye. Compared with pure alginate/chitosan composite foam, the adsorption capacity of methylene blue was increased by 91.1%, and that of acid blue-113 was reduced by 49.2%. The adsorption rate of the two dyes was both increased. Polyaniline addition enhances the ionic mobility rate and accelerates the movement of dye molecules. Moreover, the composite foams exhibited excellent selective adsorption capacity and reusability. The study indicates that the conductive polymer could find its share in developing high-performance adsorbents.

Furan Distribution as a Severity Indicator upon Organosolv Fractionation of Hardwood Sawdust through a Novel Ternary Solvent System.

Beech sawdust was treated with a ternary solvent system based on binary aqueous ethanol with partial substitution of ethanol by acetone at four different water contents (60, 50, 40, and 30%v/v). In addition to standard, i.e., noncatalyzed treatments, the application of inorganic acid in the form of 20 mm H2SO4 was evaluated. The various solvent systems were applied at 180 °C for 60 min. The obtained biomass fractions were characterized by standard biomass compositional methods, i.e., sugar monomer and oligomer contents, dehydration product contents of the aqueous product, and lignin, cellulose, and hemicellulose contents in isolated solid fractions. More advanced analyses were performed on the lignin fractions, including quantitative 13C NMR analyses, 1H-13C HSQC analysis, size exclusion chromatography, and pyrolysis-GC/MS, and the aqueous product, in the form of size exclusion chromatography and determination of total phenol contents. The picture emerging from the thorough analytical investigation performed on the lignin fractions is consistent with that resulting from the characterization of the other fractions: results point toward greater deconstruction of the lignocellulosic recalcitrance upon higher organic solvent content, replacing ethanol with acetone during the extraction, and upon addition of mineral acid. A pulp with cellulose content of 94.23 wt % and 95% delignification was obtained for the treatment employing a 55/30/15 EtOH/water/acetone mixture alongside 20 mm H2SO4. Furthermore, the results indicate the formation of two types of organosolv furan families during treatment, which differ in the substitution of their C1 and C5. While the traditional lignin aryl-ether linkages present themselves as indicators for process severity for the nonacid catalyzed systems, the distribution of these furan types can be applied as a severity indicator upon employment of H2SO4, including their presence in the isolated lignin fractions.

Investigation of piroctone olamine delivery to the skin from single, binary and ternary solvent systems.

Disruption of the protective stratum corneum barrier increases the skin's vulnerability to microorganisms and facilitates conditions such as dandruff. Dandruff is a disorder of the scalp that causes increased scaling of the SC and is associated with Malassezia fungus. Consequently, many anti-dandruff commercial products use anti-fungal active ingredients such as piroctone olamine also known as Octopirox (OPX). OPX is an active ingredient used in a number of topical preparations for the management of dandruff. The characterization of the physicochemical properties of OPX was previously reported. The aim of the present work was to investigate a range of solvent systems for their effects on OPX interaction with human skin. The solvents used in this study were propylene glycol (PG), diethylene glycol monoethyl ether or Transcutol® (TC), PG monolaurate (PGML), isopropyl myristate (IPM), caprylic/capric triglyceride or Labrafac™ Lipophile WL 1349 (LAB), PG caprylate or Capryol® 90 (CAP), isostearyl isostearate (ISIS) and Plurol® Oleique CC 497 (PIOI). The single solvent systems evaluated were PG, TC, PGML, IPM, ISIS and CAP. For the binary solvent systems, PG and TC were examined. Ternary solvent systems consisted of: PG, TC and LAB; PG, PGML and LAB; and PG, TC and IPM. The concentration of OPX used was 1% (w/v). Heat-separated human epidermis was used for 24 h permeation experiments performed under finite dose conditions; mass balance studies were also conducted. For the six single solvents examined no permeation was evident. Skin permeation of OPX was observed for binary and ternary solvent systems. The highest permeation for all PG:TC binary solvent system ratios tested was from the PG:TC (75:25) system. For the ternary solvent systems investigated, highest cumulative permeation of OPX was observed for PG:PGML:LAB (60:30:10). Considering all systems, PG:TC (75:25) delivered the greatest amount of OPX through the skin. Although OPX is deposited in the skin following the application of neat solvents, higher skin retention values were generally observed for binary and ternary systems. To our knowledge, this is the first study to examine the permeation behaviour of OPX for a range of single, binary and ternary solvent systems.

Anti-bacterial, anti-freezing starch/ionic liquid/PVA ion-conductive hydrogel with high performance for multi-stimulation sensitive responsive sensors

The rapid development of the times has aroused the concern for the full usage of renewable resources and the sustainable development of the environment. Meanwhile, complex social activities have also put forward many requirements for sensor industry. Traditional hydrogel sensors are easy to lose water in daily environment and freeze at low temperatures, as well as being attacked by bacterial during repeated use, thus affecting the service life of the device, which are all problems to be solved by hydrogel flexible equipment. These urgent problems are crucial to the development of hydrogel flexible devices. In this work, starch/polyvinyl alcohol (PVA) is used as dual-network hydrogel substrate due to the advantages of renewable and biocompatibility. The internal compatibility of starch/PVA hydrogel is greatly improved by regulating the ratio of ionic liquid/ethylene glycol/water ternary solvent system. Multiple hydrogen bonding endows starch/ionic liquid/PVA ionic conductive hydrogel with high mechanical properties (tensile strain, modules and toughness of 1250.29 %, 1324.43 kPa, 9008.88 kJ m−3, respectively), and excellent anti-freezing (-128.9℃), anti-bacterial and electrical conductivity. The assembled hydrogel sensor could effectively detect external stimulations such as strain/pressure. It also has high sensitivity characteristics over an ultra-wide strain range (GF = 0.99 below 55 %, 2.19 at 55 %–250 %, 2.49 at 250 %–650 %, and 3.28 at 650 %–1000 %), as well as stably recognize human movements and physiological signals. All in all, this work brings new inspiration for low-cost, environmentally adaptable, sustainable wearable flexible devices.

Water-Based Additive-Free Chromic Inks for Printing of Flexible Photochromics and Electrochromics.

Digital inkjet printing has become one of the most convenient and efficient technologies for coating chromic materials on flexible substrates with complicated patterns. However, the development of water-based, additive-free chromic inks for inkjet printing still remains a challenge. Herein, three ammonium-functionalized colorless viologen derivatives AV, APV, and AQV with excellent water solubilities are utilized as chromes in the chromic inks due to their excellent photochromic and electrochromic properties. Water, ethanol, and ethylene glycol are selected as cosolvents, and their contents in this ternary solvent system have been optimized to achieve comprehensive rheological properties. With the H2O:EtOH:EG weight ratio of 8:1:7, the chromic ink based on AV realizes a viscosity of 4.69 mPa·s, a surface tension of 45.13 mN/m, and a Z value of 3.87. Without adding any additive, the as-prepared chromic inks can be printed on flexible substrates, such as paper and poly(ethylene terephthalate) (PET) films, by a conventional inkjet printer with inherent high resolutions. The printed patterns are initially invisible due to the colorless characteristics of the chromic inks. Interestingly, the printed films are responsive to both light and electric stimuli. Upon irradiation by UV light, a series of sentences with font sizes from 5 to 12 points and four quick response codes with different lattice resolutions clearly appear on the printed paper. Meanwhile, after printing on an indium tin oxide-coated PET substrate, electrochromic devices (ECDs) can be facilely fabricated by covering a hydrogel electrolyte on the printed films. Upon application of different potentials, the assembled ECDs exhibit "Peking Opera facial makeup" patterns with different colors. Therefore, the developed water-based additive-free chromic inks can be utilized for information display and encryption applications.

Selectivity comparison of acetonitrile-methanol-water ternary mobile phases on an octadecylsiloxane-bonded silica stationary phase.

The solvation parameter model was used in this study to investigate various intermolecular interactions that influence retention on the standard C18 stationary phase for the solvent system acetonitrile:methanol (ACN:MeOH, 1:1). In comparison to the organic mobile phase modifiers acetonitrile, acetone, methanol, 2-propanol, and tetrahydrofuran, the solvent strength for the ACN:MeOH (1:1) solvent system was evaluated. To facilitate the interpretation of various intermolecular interactions that contribute to retention on a standard C18 stationary phase for the solvent system ACN:MeOH (1:1), system maps were constructed and compared with those of acetone, tetrahydrofuran, acetonitrile, 2-propanol, and methanol. The solvation parameter models were constructed for the ternary solvent system ACN:MeOH (1:1)-water, and in the models constructed, the coefficient of determination values were from 0.998 to 0.999, the Fisher statistic values for the models were from 1687 to 4015, and the standard error of the estimate values ranged from 0.022 to 0.029. The solvent system ACN:MeOH (1:1) has retention properties more similar to methanol than acetonitrile, indicating methanol's influence is more dominant.

Extractable Compounds in a Birch Tree—Variations in Composition and Yield Potentials

Extractives from silver birch (Betula pendula) can play an important role in the future bioeconomy by delivering the feedstock, for instance, for antioxidative applications. It is, therefore, inevitable to gain knowledge of the distribution of extractive content and composition in the different tissues of the tree for estimating the potential volumes of valuable extractable compounds. This study examines the extractable compound distribution of different tree tissues such as outer and inner bark and wood, respectively, considering the original height of the stem and comparing the yields after Soxhlet and accelerated solvent extraction (ASE). Eleven parts of the model tree (seven stem discs and four branches) were separated into primary tissues and extracted with a ternary solvent system. The investigated extraction methods resulted in a comparable performance regarding yields and the composition of the extractives. The extractives were divided into single compounds such as betulin, lupeol, γ-sitosterol, and lupeone and substance groups such as carbohydrates, terpenes, aromatics, and other groups. The distribution of single substances and substance groups depends on the location and function of the examined tissues. Furthermore, the evidence for the correlation of a single substance’s location and original tree height is stronger for lupeol than for betulin. Primary betulin sources of the calculated betulin output are the outer bark of the stem and the branches. By using small branches, further potential for the extraction of betulin can be utilized. A model calculation of the betulin content in the current birch tree revealed a significant potential of 23 kg of betulin available as a valuable chemical resource after by-product utilization.

Solvent Screening for Separation of Lignin-Derived Molecules Using the NIST-UNIFAC Model

Liquid–liquid phase equilibria were calculated to investigate the potential separations of value-added components from products obtained by lignin depolymerization. In this study, the ability of the group-contribution model was evaluated in the prediction of mutual solubility and liquid–liquid phase equilibria of phenolic compounds. The phase equilibria behaviors of quaternary systems were evaluated by the NIST-UNIFAC model so that the predicted results were in good agreement with the available experimental data. In sequence, the partition coefficients of 29 lignin-derived molecules with complex and polar functional groups were predicted by the model with good accuracy (RMSE = 0.7424). The abilities of binary, ternary, and quaternary solvent systems were evaluated in the counter-current chromatography (CCC) separations of the products reported in the literature that are obtained through lignin depolymerization processes. Based on the empirical solvent selection criteria for CCC measurements, promising solvent systems were found for some of the lignin products. The difficult separations of some products in other cases can be attributed to the very similar chemical structures of the monomers. Finally, it was found that the NIST-UNIFAC model could qualitatively predict the solvent systems from the Arizona series, suitable for the separation of 4-hydroxybenzoic acid, vanillin, acetovanillone, syringaldehyde, acetosyringone, vanillic acid, and syringic acid.

Solvent-Mediated Separation and Reversible Transformation of 1D Supramolecular Polymorphs Built from [W10O32]4– Templated 48-Nuclei Silver(I) Cluster

Although the C-H···O interaction is an essential component in determining the molecular packing in solids and the properties in supramolecular chemistry, it presents a significant challenge when trying to use it in the crystal engineering of complex metallosupramolecules, even though it is a relatively weak supramolecular force. The first pair of high-nuclearity silver-cluster-based one-dimensional (1D) polymorphs built from supramolecular synthon [W10O32@Ag48(CyS)24(NO3)16]·4NO3 (Cy = cyclohexyl) bridged by four grouped inorganic NO3- ligands is initially synthesized as a mixed phase and further individually crystallized as a pure phase by virtue of tuning intermolecular C-H···O interaction through altering the composition ratio of ternary solvent system. Increasing highly polar and hydrogen-bonding methanol strengthens the solvation effect reflected by the change of coordination orientation of surface NO3- ligands, which dominates the packing of the 1D chains in the crystal lattice, resulting in the crystallization of polymorphs from tetragonal to monoclinic. The two crystalline forms can also be reversibly transformed to each other in an appropriate solvent system. Correspondingly, the two polymorphs display distinct temperature-dependent photoluminescence behaviors, which are ascribed to the variation of noncovalent interchain C-H···O interactions along with the temperature. More importantly, benefiting from the suppression of fluorescence, both polymorphs offer excellent photothermal conversion properties which were further applied to remote-controlled laser ignition. These findings may open more avenues for the application of solvent-mediated intermolecular interaction in controlling the molecule arrangement as well as the optical properties.

Carboxymethylcellulose reinforced, double-network hydrogel-based strain sensor with superior sensing stability for long-term monitoring

Hydrogel-based strain sensors have garnered significant attention for their potential for human health monitoring. However, its practical application has been hindered by water loss, freezing, and structural impairment during long-term motion monitoring. Here, a strain sensor based on double-network (DN) hydrogel of polyacrylamide (PAAm)/carboxymethylcellulose (CMC) was developed in a ternary solvent system of lithium chloride (LiCl)/ethylene glycol (EG)/H2O through a facile one-pot radical polymerization strategy. The incorporation of EG effectively mitigated the hydration of lithium salts by generating stable ion clusters with Li+ and stronger hydrogen bonds within the polymer matrix. The sensor demonstrated excellent mechanical properties, including a stretchability of 1858 %, toughness of 1.80 MJ/m3, and recoverability of 102 %. Furthermore, the LiCl/EG/H2O ternary system resulted in high conductivity, excellent anti-freezing performance, and superior sensing stability. In addition, the sensor exhibited remarkable sensitivity, enabling the monitoring of human movements ranging from subtle to significant deformations, including throat motion and bending of the elbow, wrist, finger, and lower limb. This study presents a viable approach for constructing hydrogel-based strain sensors with exceptional sensing stability for long-term tracking of human motions.

Facile sulfation of cellulose via recyclable ternary deep eutectic solvents for low-cost cellulose nanofibril preparation.

Here we present a new method to treat cellulose with a sulfamic acid-urea-choline chloride (ternary deep eutectic solvent) system, which can realize both swelling and sulfation of cellulose. This can greatly reduce the energy consumption in the process of cellulose nanoization, and use it to successfully prepare food packaging films for eliminating odors. We hope that due its simplicity and resource-efficiency, this method will have a widespread influence on currently used (nano) cellulose modification protocols.

Thermodynamic models for determination of solid–liquid equilibrium of para-tert-butylbenzoic acid in binary and ternary solvent system

Accurate solubility data is essential to make critical decisions from the earliest stage of drug discovery, through the entire process development, formulation, and up to process design. The present research work aims to evaluate the solid–liquid equilibrium data of para-tert-butylbenzoic acid (PTBBA) in binary systems such as acetonitrile + water, isopropyl alcohol + water, and isopropyl alcohol + acetonitrile at 288.15 to 328.15 K and a ternary solvent mixture of isopropyl alcohol + acetonitrile + water system in the temperature range of 298.15 to 323.15 K with varying mass fraction of the binary mixture (isopropyl alcohol + acetonitrile) for a constant mass fraction of water (0.1 and 0.3) using gravimetric and titrimetric methods. It is observed that the solubility of PTBBA increases with an increase in temperature for all the selected solvent systems. Moreover, the solubility of PTBBA in the binary and ternary system is affected by an increase in the mass fraction of water at a given temperature, which acts as an antisolvent. The measured data is correlated with various thermodynamic models such as Van’t Hoff equation, Modified Apelblat equation, Buchowski equation, and Wilson models. It is observed that there is a good agreement between measured and calculated values with an average relative deviation of 0.95 for isopropyl alcohol + acetonitrile system in the case of the modified Apelblat equation.

Efficient continuous dehydration of fructose to 5-hydroxymethylfurfural in ternary solvent system

Biomass-derived 5-hydroxymethylfurfural (HMF) has been identified as a versatile precursor for clean fuels and degradable polymers. Here, we developed an efficient flow-through system to continuously produce HMF in high selectivity from fructose dehydration. Effects of solvent, the relative ratio of aqueous to organic phase, the proportion of different cosolvents in the organic phase as well as the reaction variables on reactivity of fructose dehydration to HMF were comprehensively investigated to obtain the optimal results. The conduction of a H2O/dioxane/methyl isobutyl ketone (MIBK) ternary solvent system in combination with Amberlyst 70 as catalyst contributed to 93 % selectivity and 84 % yield of HMF in residence time as short as 1.6 min. The strengthened hydrogen bonding interactions by the addition of dioxane accounted for an increase in the interactions of fructose with water and cosolvent molecules, accelerating the dehydration rate. Meanwhile, the in-situ extraction of HMF from active aqueous phase to organic phase by MIBK protected it from unfavorable side reactions. The reaction system exhibited good stability without significant change on the catalytic performance over 10 h reaction. Additionally, fructose was selectively dehydrated from fructose-glucose mixtures, holding great promises for the integration with the industrial operations producing mixture of sugars (such as fructose corn syrup).

Salt-free reactive dyeing of cotton fibers in a ternary solvent system with different reactive dye chemistries

Salt-free reactive dyeing of cotton fibers in a ternary solvent system with different reactive dye chemistries

One-pot synthesis of 5-Hydroxymethylfurfural from glucose and corn stover in an aqueous choline chloride/ acetone ternary solvent

Aqueous choline chloride/acetone was developed as a green ternary solvent for catalytic conversion of glucose and raw corn stover into 5-HMF. The results illustrated that acidic ChCl solution played a vital role in promoting the tandem isomerization/dehydration reaction of glucose to 5-HMF, while acetone was identified as an efficient extracting solvent to simultaneously remove 5-HMF from the aqueous phase. The composition of the ternary solvent system was found to have a significant impact on the 5-HMF yield, reaction selectivity, and preventing the further degradation of 5-HMF. A competitive 5-HMF yield of 73.3 mol% was achieved from glucose catalyzed by an ultra-low H2SO4 loading of 2 mmol at 190 °C for 10 min in the ternary ChCl-H2O-acetone solvent with a mass ratio of 1:2:3. This novel solvent system exhibited good stability, high efficiency, and excellent recyclability, employing in catalytic conversion of both glucose and lignocellulose to produce 5-HMF.

Molecular dynamics simulation on the crystal morphology of β-HMX affected by binary and ternary solvent systems

Based on the effect of different solvents on the growth rate of crystal surfaces, the binary and ternary systems exhibited the advantage of controlling the morphology of the crystals by adjusting the solvent ratio. Inspired by this idea, the crystal morphologies of β-HMX in the binary systems (propylene carbonate-water, acetone–water, dimethyl sulfoxide-water) and ternary systems (propylene carbonate-acetone–water, propylene carbonate-dimethyl sulfoxide-water) are predicted based on the modified attachment energy (MAE) model. The morphological simulation results of β-HMX were in good agreement with the microscopic morphologies obtained by SEM. The σ-profile peaks of HMX are distributed in the HB-donor and the nonpolar regions, and indicates HMX can provide hydrogen bonding. The radial distribution function (RDF) analysis shows that solvent molecule adsorption on β-HMX molecules is via solvent-crystal face interactions of van der Waals interaction, hydrogen bonding and electrostatic interaction.