Liquid Molecules Research Articles

Hydrodynamic Fluidic Pump Empowered Sensitive Recognition and Active Transport of Hydrogen Peroxide in 1D Channels.

Through synthetic chemistry, the development of molecular devices for the precise selective recognition and active transport of small molecules stands as one of the most ambitious objectives in extensive medical, environmental, and biological applications. The periodical channels of the metal-organic frameworks (MOFs) with excellent chemical affinity offer vast regulatory space for reaching this goal. Herein, by post-modifying fluorescent probes and ionic liquid molecules into the Zr-MOFs (NU-1000), a donor-acceptor (D-A) system within the periodical 1D channels is created to construct a hydrodynamic fluidic pump within the abundant 1D channels. Irradiation with light serves to initiate and direct fluid motion, expediting the transport of H2O2 molecules to the active site, thus boosting the sensor sensitivity through gas enrichment. The rapid mass transfer, characterized by a high flow rate and intensified interaction between the D-A system and H2O2 molecules, enables the detection of H2O2 at concentrations as low as 20 ppb. Besides, with the aid of incident light, the pump system exhibits active transport characteristics by transporting radicals derived from H2O2 against a concentration gradient, reaching a remarkable 10th cycle. The strategy of achieving active transport of small molecules through pore modification holds promise for advancing the development of artificial bioactive channels.

Synthesis of Side-Chain Liquid Crystalline Polyacrylates with Bridged Stilbene Mesogens.

In recent years, π-conjugated liquid crystalline molecules with optoelectronic functionalities have garnered considerable attention, and integrating these molecules into side-chain liquid crystalline polymers (SCLCPs) holds potential for developing devices that are operational near room temperature. However, it is difficult to design SCLCPs with excellent processability because liquid crystalline mesogens are rigid rods, have low solubility in organic solvents, and have a high isotropization temperature. Recently, we developed near-room-temperature π-conjugated nematic liquid crystals based on "bridged stilbene". In this work, we synthesized a polyacrylate SCLCP incorporating a bridged stilbene that exhibited a nematic phase near room temperature and could maintain liquid crystallinity for more than three months. We conducted a thorough phase structure analysis and evaluated the optical properties. The birefringence values of the resulting polymers were higher than those of the corresponding monomers because of the enhanced order parameters due to the polymer effect. In addition, the synthesized polymers inherited mesogen-derived AIE properties, with high quantum yields (Φfl = 0.14-0.35) in the solid state. It is noteworthy that the maximum fluorescence wavelength exhibited a redshift of greater than 27 nm as a consequence of film formation. Thus, several unique characteristics of the SCLCPs are unattainable with small molecular systems.

3DDA: A Novel Python Toolkit to Analyze 3D‐Dynamic Contact Angles from Molecular Dynamics Simulations

Obtaining fast and reliable contact angles in molecular dynamics simulations is crucial for screening surface wettability. Traditional methods rely on bidimensional density profile analysis to localize the liquid/vapor interface, which may not be optimal at the nanoscale, especially for nonsymmetrical droplets. Herein, 3DDA, a Python‐based code that uses the 3D droplet geometry to determine contact angles and analyze dynamic changes during spreading processes at the nanoscale, is presented. The 3D density profile of liquid molecules is enveloped using the Euclidean 3D convex hull algorithm to locate the contact line at the solid‐, liquid‐, and vapor‐phase boundaries. By fitting a general ellipsoidal function and optimizing it with the limited‐memory Broyden–Fletcher–Goldfarb–Shanno method, the best candidate function is analytically obtained, describing the interface. The angle derived from the ellipsoidal function and the solid boundary is used to gather a collection of contant angles, which are then fed into a kernel density estimator to determine the most probable angle along the contact line during the spreading process. This methodology is tested on systems such as liquid water and metals, demonstrating its efficacy and reliability. Herein, valuable insights are provided into the behavior of liquids, considering droplet asphericity induced by liquid/solid interactions.

Relaxation dynamics of a liquid in the vicinity of an attractive surface: The process of escaping from the surface.

We analyze the displacements of the particles of a glass-forming molecular liquid perpendicular to a confining solid surface using extensive molecular dynamics simulations with atomistic models. In the vicinity of an attractive surface, the liquid molecules are trapped. Transient localization of liquid molecules near the surface introduces a relaxation process related to the escape of molecules from the surface into the dynamics of the interfacial liquid layer. To describe this process, we analyze several dynamical observables of the confined liquid. The self-intermediate scattering function and the mean-squared displacement of the particles located in the interfacial layer are dominated by the process of escaping from the surface. This relaxation process is also associated with a strong heterogeneity in the mobility of the interfacial particles. The studied model liquid is hydrogenated methyl methacrylate. For the confining wall, we consider different models, namely a periodic single layer of graphene and a frozen amorphous configuration of the bulk liquid (frozen wall). Near graphene, where the liquid molecules form a layered structure and adopt parallel-to-surface orientation, a clear separation between small-scale movements of the molecules near the surface and the process of escaping from the surface is observed. This is reflected in the three-step relaxation of the interfacial layer. However, near the frozen wall, where the liquid molecules do not have a preferential alignment, a clear three-step relaxation is not seen, even though the dynamical quantities are controlled by the process of escaping from the surface.

Mid-infrared laser pulse excitation for terahertz generation from organic liquids molecules

Strong laser field is able to rotate gas molecules and the rotated gas molecules would emit electromagnetic waves when these molecules transition to the lower rotational energy levels. However, related investigation on liquid molecule rotation has not been reported, let alone the radiation falls in terahertz (THz) range. Here, a theoretical model is proposed to study the mid-infrared femtosecond laser driving organic liquid molecules such as methanol, ethanol, and acetic acid molecules to emit THz radiation. The interaction between laser electric field and liquid molecules are analyzed based on quantum mechanics theory. It is found that the spectrum of the THz radiation from methanol molecules range from 0.1 to 5 THz, while the spectra from ethanol and acetic acid molecules show nearly the same frequency range of 0.1–2 THz. These results indicate that broadband THz radiation can be generated through the transitions of rotational energy levels of the rotational liquid molecules excited by a linear polarization mid-infrared laser.

Impacts of Small SBA-15 Mesopores on Translation and Rotational Diffusion of Benzyl Alcohol.

Small SBA-15 pores can enhance the catalytic activity of gold catalysts in the selective oxidation of benzyl alcohol reaction. The goal of this work is to probe the impact of SBA-15 pores on the translational and rotational diffusion of the reactive species (e.g., benzyl alcohol). Herein, we demonstrate the use of nuclear magnetic resonance-based diffusion-ordered spectroscopy (DOSY) and T1 relaxation techniques to measure the translational and rotational diffusion coefficients of liquid benzyl alcohol molecules in three distinct environments: bulk, pore, and near-surface. The DOSY and T1 relaxation techniques render the routine diffusion measurements for liquid molecules confined in small pores possible. Furthermore, we measure the translational and rotational diffusion coefficients of benzyl alcohol molecules in the bulk, pore, and near-surface environments at varying temperatures. These measurements are then correlated via the Arrhenius equation to determine the activation energy associated with their translational (Et) and rotational (Er) diffusion. A higher activation energy suggests a more difficult diffusion process, while a lower activation energy implies a facile diffusion process. Our findings demonstrate that the ranking of Et follows the order of bulk (difficult) > near-surface > pore (easy), whereas the ranking of Er follows the order of pore (difficult) > bulk > near-surface (easy). This result suggests that the small SBA-15 pores can facilitate the translational diffusion but hinder the rotational diffusion of benzyl alcohol molecules.

Integrated neural network based simulation of thermo solutal radiative double-diffusive convection of ternary hybrid nanofluid flow in an inclined annulus with thermophoretic particle deposition

Numerical simulation of magnetohydrodynamic radiative double-diffusive convective heat and mass transfer of a ternary hybrid nanofluid with thermophoretic particle deposition in an inclined annulus is studied. Both sides of cylinders are preserved at uniform temperatures, while the remaining sides are thermally insulated. The coupled nonlinear partial differential equations are solved using a finite difference approach. The detailed computational results of heat and mass transfer rate, temperature, concentration and flow fields are presented and discussed for a distinct range of significant physical parameters. The results demonstrated that increasing the angle of the inclination factor increases fluid flow. In light of buoyancy, when the annular cavity is set downward, the enhanced shear velocity is transported upwards, where it reaches its optimal temperature. The higher temperature difference leads to augmented dynamic fluid motion, particularly in the radial direction, as the system seeks to balance the thermal energy through convective transfer. The Brownian motion parameter has abrupt mobility of nanoparticles in liquid, which promotes particle collisions with liquid molecules, yielding kinetic energy. Increased values of thermophoretic parameters augment the thermophoresis force. Thermophoretic particle deposition increases the concentration of nanoparticles in an annulus due to the migration of particles from hot to cold regions under the influence of temperature gradient. The heat and mass transfer characteristics of ternary hybrid nanofluid are forecasted through an artificial neural network-based Levenberg–Marquardt backpropagated algorithm. The built model shows the heat and mass transfer rate root mean squared values through the Levenberg–Marquardt algorithm as one and mean squared error values as 1e-07 and 1e-08 respectively.

Trp-cage-1,1,1,3,3,3-Hexafluoro-2-propanol-Water Interactions in a Nanosphere at 298 K.

MD simulations of the peptide Trp-cage dissolved in a solvent composed of 28% 1,1,1,3,3,3-hexafluoroisopropanol-water and contained within a nanosphere of 4.2 nm radius are described. To provide a thermal buffer, the nanosphere is submerged in a collection of liquid neopentane molecules, modeled as united atoms. It was found that the HFIP-water mixture demixes when confined under these conditions, with most of the fluoroalcohol becoming strongly associated with the walls of the nanosphere. The remaining HFIP interacts with the peptide and itself in the interior of the nanoshell. Diffusion of HFIP molecules near the surface of the nanoshell is limited, taking place over a small volume, while diffusion of the fluoroalcohol in the center of the nanoshell is more wide-ranging. By contrast, diffusion of the water in the solvent mixture appears to take place equivalently throughout the shell. The conformation of the peptide, distribution of solvent components around it, and the number and duration of the contacts with solvent molecules are calculated and contrasted to results previously reported for the bulk (non-nanocontained) system.

Molecular dynamics simulations of the effect of static electric field on progressive ice formation.

Ice accumulation under static electric fields presents a significant hazard to transmission lines and power grids. Contemporary computational studies of electrofreezing predominantly probed excessive electric fields (109 V/m) that are significantly higher than those typically encountered in proximity to transmission lines. To elucidate the influence of realistic electric fields (105 V/m) on ice crystallization, we run extensive molecular dynamics (MD) simulations across dual ice-water coexistence systems. Three aspects of work were accordingly examined. First, we investigated the influence of the effect of static electric fields, with a strength of 105 V/m, along three orthogonal axes on the phase transition during the encountered freezing and melting processes. Second, we established the mechanism of how the direction of an electric field, the initial ice crystallography, and the adjacent crystal planes influence the solidification process. Third, the results of our MD simulations were further post-processed to determine the dipole moment, radial distribution, and angle distribution resulting from the static electric field. Our results indicate that while weak electric fields do not cause complete polarization of liquid water molecules, they can induce a transition to a more structured ice-like geometry of the water molecules at the ice-water interphase region, particularly when applied perpendicular to the ice-water interphase. Notably, the interface adjacent to cubic ice exhibits a greater response to the electric fields than that adjacent to hexagonal ice. This is attributable to the intrinsic differences in their original hydrogen bonding networks.

The influence of the rotor shape on the efficiency of the hydrodynamic heater

The paper discusses issues related to the design of a hydrodynamic throttle type heater. The maximum angular velocities for cylindrical and conical shapes are determined from the condition of non-spilling of liquid from a rotating vessel. Theoretical studies have shown that the conical shape of the skirt is more optimal, since with an increase in the liquid level in the vessel within 0.02–0.09 m, the angular velocity decreases from 37.566 rad/s to 17.709 rad/s, respectively. In addition, with a taper of the vessel walls of 5° and a liquid level height of 0.02 m, the volume of the liquid is 11.0·10–5 m3. If to increase the liquid level to 0.09 m, then the volume of liquid will increase to 55.0·10–5 m3. At a taper of 10°, respectively, there is also an increase in the volume of liquid from 6.0·10–5 m3 to 42.0·10–5 m3. To establish a small increase in the temperature of the liquid when it is forced through the throttle holes, a transparent mock-up was made. Experimental studies have shown the locking of air during the formation of a ring of liquid in the rotor cavity. In addition, it was found that the smaller the inner radius of the liquid ring, the higher the temperature of the pressed liquid through the throttle openings. For this purpose, a system for removing air from its rotor was provided in the hydrodynamic heater. When the rotor is running, the lateral outer walls of the conical skirt interact with the liquid, forcing it to rotate. The rotating liquid, rising along the walls of the housing, begins to interact with the lower part of the rotor, which negatively affects the operation of the hydrodynamic heater as a whole. For this purpose, a special flow directing cylinder was provided in the housing. When the liquid is forced through the throttle opening, there is a decrease in pressure and an increase in the velocity of the liquid. This leads to an increase in its kinetic energy, which is then converted into thermal energy due to friction between the liquid molecules. This principle is used in various systems such as heating systems, industrial processes or laboratory research. However, creating pressure in front of the throttle openings using the inertial forces of a rotating mass of liquid is a promising direction

A van der Waals Model of Solvation Thermodynamics.

Exploiting the van der Waals model of liquids, it is possible to derive analytical formulas for the thermodynamic functions governing solvation, the transfer of a solute molecule from a fixed position in the ideal gas phase to a fixed position in the liquid phase. The solvation Gibbs free energy change consists of two contributions: (a) the high number density of all liquids and the repulsive interactions due to the basic fact that each molecule has its own body leading to the need to spend free energy to produce an appropriate cavity to contain the solute molecule; (b) the ubiquitous intermolecular attractive interactions lead to a gain in free energy for switching-on attractions between the solute molecule and neighboring liquid molecules. Also the solvation entropy change consists of two contributions: (a) there is an entropy loss in all liquids because the cavity presence limits the space accessible to liquid molecules during their continuous translations; (b) there is an entropy gain in all liquids, at room temperature, due to the liquid structural reorganization as a response to the perturbation represented by solute addition. The latter entropy contribution is balanced by a corresponding enthalpy term. The scenario that emerged from the van der Waals model is in qualitative agreement with experimental results.

Variable-stiffness-morphing wheel inspired by the surface tension of a liquid droplet.

Wheels have been commonly used for locomotion in mobile robots and transportation systems because of their simple structure and energy efficiency. However, the performance of wheels in overcoming obstacles is limited compared with their advantages in driving on normal flat ground. Here, we present a variable-stiffness wheel inspired by the surface tension of a liquid droplet. In a liquid droplet, as the cohesive force of the outermost liquid molecules increases, the net force pulling the liquid molecules inward also increases. This leads to high surface tension, resulting in the liquid droplet reverting to a circular shape from its distorted shape induced by gravitational forces. Similarly, the shape and stiffness of a wheel were controlled by changing the traction force at the outermost smart chain block. As the tension of the wire spokes connected to each chain block increased, the wheel characteristics reflected those of a general circular-rigid wheel, which has an advantage in high-speed locomotion on normal flat ground. Conversely, the modulus of the wheel decreased as the tension of the wire spoke decreased, and the wheel was easily deformed according to the shape of obstacles. This makes the wheel suitable for overcoming obstacles without requiring complex control or sensing systems. On the basis of this mechanism, a wheel was applied to a two-wheeled wheelchair system weighing 120 kilograms, and the state transition between a circular high-modulus state and a deformable low-modulus state was realized in real time when the wheelchair was driven in an outdoor environment.

Exploring the use of zwitterionic liquids for hydrogen desorption and release from calcite rock oil reservoirs. A theoretical study

A theoretical model is presented to describe the processes of release and desorption of molecular hydrogen from the depths of calcite rock oil fields via surfactants such as zwitterionic liquids. This model is based on molecular mechanics and dynamics, for which we built a supercell with a calcite crystalline unit cell in order to model the {1,0,4} surface and volume of the calcite rock; 42 H2 molecules adsorbed and interacting strongly with the calcite surface stone were analyzed in this work; the effect of crude oil is simulated with an asphaltene macromolecule model. Finally, a branched geminal zwitterionic liquid (ZL) molecule is applied to initiate the process of hydrogen desorption and release. The aqueous medium of the oil field is simulated by the dielectric constant of water. The most stable molecules were obtained using forcite computational code. While the interaction energies were calculated by classical molecular mechanics using Dreiding force field. The dynamics of the H2 desorption and release process from calcite rock of oil well is studied using the classical molecular dynamics. The purpose of the work is to theoretically demonstrate that ZL substances are capable of releasing and desorb hydrogen from the calcite surface in the depths of oil fields. The results indicate that ZL polar groups form cation-π interactions with the asphaltene benzene rings structure, and that, the carbonated chains of the former trap the latter to release molecular hydrogen. Finally, the aqueous medium desorbs hydrogen from the calcite surface and transports it to the surface of the oil field.

Hydrophobic Ionic Liquid Gel Microspheres as Bi‐Component Carriers with a Liquid Phase to Immobilize Enzymes for Enhanced Performance

AbstractThis study focuses on incorporating liquid molecules, different from the bulk solution, into the immobilized enzyme carrier to regulate the distribution effect and diffusion‐limiting impact of the carrier's microenvironment for substrates, which generally is difficult to achieve due to the instability of the materials with liquid inclusions. A freestanding liquid‐holding particle carrier, with bi‐component hydrophobic ionic liquid gel microspheres with poly (glycidyl methacrylate) as the network and 1‐butyl‐3‐methylimidazolium hexafluorophosphate as the dispersing medium, is proposed, which is stable in air aqueous solution, and can extract proteins and organic small molecules into its interior due to the mobility of its dispersing medium. Horseradish peroxidase is covalently immobilized into the microspheres, forming a liquid compartment enzyme microreactor. The microreactor exhibits superior stability, enzymatic activity, and catalytic performance for Basic Orange II degradation compared to free enzyme and liquid‐free immobilized enzymes. This is attributed to the biocompatibility of the ionic liquid, its role in substrate enrichment in its interior, and its rapid mass transfer capability. This contribution shows the effectiveness of regulating the carrier's microenvironment with liquid molecules, offering fresh perspectives and strategies for enzyme technology.

Role of Trapped Molecules at Sliding Contacts in Lattice-Resolved Friction.

Understanding atomic friction within a liquid environment is crucial for engineering friction mechanisms and characterizing surfaces. It has been suggested that the lattice resolution of friction force microscope in liquid environments stems from a dry contact state, with all liquid molecules expelled from the area of closest approach between the tip and substrate. Here, we revisit this assertion by performing in-depth friction force microscopy experiments and molecular dynamics simulations of the influence of surrounding water molecules on the dynamic behavior of the nanotribological contact between an amorphous SiO2 probe and a monolayer MoS2 substrate. An analysis of simulation and experimental stick-slip patterns demonstrates the entrapment of water molecules at the contact interface. These trapped water molecules behave as an integral component of the probe and participate in its interaction with the substrate, affecting the dynamics of the probe and preventing long slips. Significantly, surrounding water from the capillary or layer exhibits a replenishing effect, acting as a water reservoir during sliding. This phenomenon facilitates the preservation of lattice-scale resolution across a range of applied normal loads.

Dynamically tunable multi-band quasi-permittivity-asymmetric BIC in the GST225 metasurface.

Bound states in the continuum (BICs) on metasurfaces have garnered significant interest for their ultrahigh Q-factor potential in sensing applications. Reconfigurability and multi-band resonance are highly desirable for sensing systems. In this work, we introduce a metasurface comprising four nanocubes with different permittivity asymmetries, which can be dynamically adjusted using Ge2Sb2Te5 (GST225), a phase-change material, in the near-infrared (NIR) region. Additionally, a simulation for a liquid molecule sensor based on the metasurface shows a sensitivity of 1017 nm/RIU. This research introduces a novel, to the best of our knowledge, approach for designing multi-band, dynamically tunable quasi-BIC metasurfaces, which are good candidates for tunable, high-sensitivity biochemical sensing and nonlinear optics applications.

Insight into Details of Chemical Exchange Kinetics Studied by NMR CPMG Method

A more detailed insight into the chemical kinetics and dynamics of chemical exchanges within a molecule or between molecules in liquids is made possible by the NMR CPMG method, which, in addition to the exchange rate, gives its power spectrum, which contains information about the underlying processes of chemical exchange. The applicability of the method is demonstrated by measuring the chemical exchange in an aqueous solutions of sucrose, whose rate spectra have shapes that cannot be explained as transitions in a double potential well, but after interpretation using the chemical Langevin equations, it can be explained as a cascading chemical transition across several intermediate potential walls.

Modification of ionic liquid and lactoferrin-based small molecules as potential therapeutics against SARS-CoV-2: Molecular docking disclosed the predictable results

Ionic liquid MIE-NH2 displays a new role in the development of modification of glycoproteins of lactoferrin through a reductive amination mechanism to synthesize versatile pharmaceuticals. This work introduces a new strategy of modification of lactoferrin by using methyl imidazolium N-ethylamine MIE-NH2, this ionic liquid linked to N-glycans in lactoferrin derivatives in simple method. The modification of lactoferrin with MIE-NH2 as a novel small molecule (SM-IL-Lf) contains active amino groups is confirmed by UPLC/ESI-QTOF and MALDI-TOF mass spectrometry. Molecular docking disclosed the bioactivity of modifying glycoproteins - small IL-Lf-molecules by elucidating its interactions with the inspected targets. This providing of small molecules IL-Lf released a wide display with different functions as significantly important drug candidates inhibiting the targets of main protease (Mpro), RNA dependent RNA polymerase (RdRp), transmembrane protease serine 2 (TMPRSS2), and Papain-like protease (PLpro). The probability of the modeling N-glycans from lactoferrin modified and designed as small IL-Lf-molecules to inhibit any of these targets was investigated to find out its potency inhibitor of SARS-CoV-2.

Revisit coupling of CO2 to ethylene carbonate with an integrated imidazolium and zinc halides catalyst by a study on its decomposition: Active center and mechanism

Coupling of carbon dioxide (CO2) to cyclic carbonates with an epoxide and further into linear carbonates as the indispensable solvents for the lithium-ion batteries has been being one of the hottest topics in transforming CO2 into high value-added chemicals. Nevertheless, the extremely ultrahigh purity requirement for them causes a low efficiency and a modest yield due to the undesired reactions and byproducts occurring in the separation and purification sections. In this work, a novel imidazolium based ionic liquid catalyst system with different anions and cations was studied by a thorough insight into the decomposition reaction of ethylene carbonate (EC), which reveals the synergistic mechanism of the composite catalysts both in section of cyclic carbonate separation from the catalyst for recirculated utilization and purification from the byproducts, and in section of synthesis with high efficiency. Effects of imidazolium cations and halogen anions in the ionic liquid molecule on EC decomposition were investigated by the elaborately designed experiments, thermodynamic estimations, molecular dynamics simulation and DFT assessment. It was found that combining imidazole salts and zinc halides can greatly boost the activity of EC synthesis and decomposition with the effective structure of catalytic center being [EMIm]ZnX4. Furthermore, it was indicated that Br- has a higher activity for EC synthesis and its reversed pyrolysis, while Cl- will promote a side reaction of ring-opening polymerization of EC. Finally, a most favorable catalyst composition with ZnBr2 and [EMIm]Br for EC synthesis was achieved with a high efficiency in synthesis and a low tendency to initiate the side reactions in separation section.

Machine Learning model for the prediction of self-diffusion coefficients in liquids, compressed gases and supercritical fluids

Machine Learning (ML) models were developed in this work to predict self-diffusion coefficients (D11) of dense fluids using four training algorithms: Gradient Boosting, k-Nearest Neighbors, Decision Tree, and Random Forest. A database of 7931 experimental points from 223 substances, at different pressures and temperatures, was used to train the models. From an initial set of 34 input features (variables/properties), the eight most important ones, ranked by decreasing relevance, were: density, acentric factor, temperature, critical temperature, critical volume, number of NH and/or OH bonds, pressure, and number of rotatable bonds. The best performance was achieved by models using the first 5 and 8 input features (ML5-D11 and ML8-D11) using the Gradient Boosting algorithm, for which the average absolute relative deviations (AARDglobal) were 9.06 % and 7.14 %, for the test set. The performance of the ML5-D11 and ML8-D11 models was compared with four phenomenological models – the predictive Zhu et al. equation, the 2-parameters Dymond-Hildebrand-Batschinski correlation, and the 1-parameter and 4-parameters Lennard-Jones correlations (LJ1 and LJ4) – which showed AARDglobal of 104.05 %, 82.94 %, 16.92 % and 7.97 %, respectively, for the same test set. Despite the good results of LJ4 equation, it is worth noting it embodies 4 substance-specific parameters that must be fitted to experimental data in advance. The new ML5-D11 and ML8-D11 models are purely predictive and can be applied to polar/nonpolar, spherical/non-spherical, and even hydrogen-bonding molecules in liquids, compressed gases or supercritical fluids. The ML5-D11 and ML8-D11 are provided for use as a Python program.