Simulation and Analysis of the Loading, Relaxation, and Recovery Behavior of Polyethylene and Its Pipes.

Spring-dashpot models have long been used to simulate the mechanical behavior of polymers, but their usefulness is limited because multiple model parameter values can reproduce the experimental data. In view of this limitation, this study explores the possibility of improving uniqueness of parameter values so that the parameters can be used to establish the relationship between deformation and microstructural changes. An approach was developed based on stress during the loading, relaxation, and recovery of polyethylene.

Life cycle GHG emissions assessment of vanadium recovery from bitumen-derived petcoke fly ash.

Petcoke generated during bitumen upgrading is a potential source of vanadium for the global market. Recovering vanadium from the fly ash originating from the combustion of petcoke appears to be a suitable route for commercial implementation, given its high extraction rate. Although the technical feasibility of the recovery process has been proven, the environmental impact should be addressed.

Characterization of Polyethylene Using a New Test Method Based on Stress Response to Relaxation and Recovery.

A novel multi-relaxation-recovery (RR) test was proposed based on cyclic stages of stress relaxation and stress recovery. Three nonlinear visco-elastic models, that is, the standard model and two models with two dashpots connected either in parallel or in series, were examined for the analysis of the test results. Each model contains a time-dependent, viscous branch and a time-independent, quasi-static branch.

Computational Investigation of the Metal and Ligand Substitution Effects on the Structure and Electronic States of the Phosphoranimide Tetramer Complexes of Cu(I), Ni(I), Co(I), and Fe(I).

The structurally unique saddle-shaped paramagnetic tetrametallic clusters of Co(I) and Ni(I) with phosphoranimide ligands have been synthesized and proposed as catalyst precursors. The analogous Cu(I) nanocluster is planar and diamagnetic. These notable variations in geometry and ground electronic states indicate that the effect of metal and ligand substituents on the structure and electronic properties of these complexes requires investigation.

Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory.

The statistical mechanics-based 3-dimensional reference interaction site model with the Kovalenko-Hirata closure (3D-RISM-KH) molecular solvation theory has proven to be an essential part of a multiscale modeling framework, covering a vast region of molecular simulation techniques. The successful application ranges from the small molecule solvation energy to the bulk phase behavior of polymers, macromolecules, etc. The 3D-RISM-KH successfully predicts and explains the molecular mechanisms of self-assembly and aggregation of proteins and peptides related to neurodegeneration, protein-ligand binding, and structure-function related solvation properties.

Cortical and trabecular morphometric properties of the human calvarium.

There is currently a gap in the literature that quantitatively describes the complex bone microarchitecture within the diploë (trabecular bone) and cortical layers of the human calvarium. The purpose of this study was to determine the morphometric properties of the diploë and cortical tables of the human calvarium in which key interacting factors of sex, location on the calvarium, and layers of the sandwich structure were considered. Micro-computed tomography (micro-CT) was utilized to capture images at 18 μm resolution of male (n = 26) and female (n = 24) embalmed calvarium specimens in the frontal and parietal regions (N = 50).

Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet?

The parallel artificial membrane permeability assay (PAMPA), a non-cellular lab-based assay, is extensively used to measure the permeability of pharmaceutical compounds. PAMPA experiments provide a working mimic of a molecule passing through cells and PAMPA values are widely used to estimate drug absorption parameters. There is an increased interest in developing computational methods to predict PAMPA permeability values.

Novel cloaking lamellar structures for a screw dislocation dipole, a circular Eshelby inclusion and a concentrated couple.

Using conformal mapping techniques, we design novel lamellar structures which cloak the influence of any one of a screw dislocation dipole, a circular Eshelby inclusion or a concentrated couple. The lamellar structure is composed of two half-planes bonded through a middle coating with a variable thickness within which is located either the dislocation dipole, the circular Eshelby inclusion or the concentrated couple. The Eshelby inclusion undergoes either uniform anti-plane eigenstrains or uniform in-plane volumetric eigenstrains.

Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO reduction on Cu-, CuO-, Fe-, and FeO-based nanocatalysts.

Using OpenMX quantum chemistry software for self-consistent field calculations of electronic structure with geometry optimization and 3D-RISM-KH molecular theory of solvation for 3D site distribution functions and solvation free energy, we modeled the reduction of CO+H in ambient aqueous electrolyte solution of 1.0-M KHPO into (i) formic acid HCOOH and (ii) CO HO on the surfaces of Cu-, Fe-, CuO-, and FeO-based nanocatalysts. It is applicable to its further reduction to hydrocarbons.

Application of the Approximate 3D-Reference Interaction Site Model (RISM) Molecular Solvation Theory to Acetonitrile as Solvent.

The integral equation formalism based reference interaction site model (RISM) molecular solvation theory is applied to pure liquid acetonitrile and water-acetonitrile binary mixtures of different compositions. Solvate formation of d- and f-block ions by ACN is also calculated to check applicability of the RISM theory. The generalized Amber force field (GAFF) and the universal force field (UFF) parameters were found to be suitable for applications with the RISM theory for acetonitrile solvent.

Trileucine and Pullulan Improve Anti-Campylobacter Bacteriophage Stability in Engineered Spray-Dried Microparticles.

Spray drying biologics into a powder can increase thermal stability and shelf-life relative to liquid formulations, potentially eliminating the need for cold chain infrastructure for distribution in developing countries. In this study, process modelling, microparticle engineering, and a supplemented phase diagram were used to design physically stable fully amorphous spray-dried powder capable of stabilizing biological material. A greater proportion of anti-Campylobacter bacteriophage CP30A remained biologically active after spray drying using excipient formulations containing trehalose and a high glass transition temperature amorphous shell former, either trileucine or pullulan, as compared to the commonly used crystalline shell former, leucine, or a low glass transition temperature amorphous shell former, pluronic F-68.

Modeling the Mechanics of Polymer Chains with Deformable and Active Bonds.

The force-extension relationship of single polymer chains is an essential component underlying the development of macroscopic constitutive models for elastomers. In this work, we present a model for the force-extension relationship beyond the consideration of classical entropic elasticity, by accounting for bond deformation on the chain's backbone. Parameters in this model are mostly molecular parameters for bond stretching, bending, and breaking already available in the literature, thereby limiting the parameters that need to be extracted from fitting experimental data to a minimum.

Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptors.

Development of novel in silico methods for questing novel PgP inhibitors is crucial for the reversal of multi-drug resistance in cancer therapy. Here, we report machine learning based binary classification schemes to identify the PgP inhibitors from non-inhibitors using molecular solvation theory with excellent accuracy and precision. The excess chemical potential and partial molar volume in various solvents are calculated for PgP± (PgP inhibitors and non-inhibitors) compounds with the statistical-mechanical based three-dimensional reference interaction site model with the Kovalenko-Hirata closure approximation (3D-RISM-KH molecular theory of solvation).

To Pass or Not To Pass: Predicting the Blood-Brain Barrier Permeability with the 3D-RISM-KH Molecular Solvation Theory.

Predicting the ability of chemical species to cross the blood-brain barrier (BBB) is an active field of research for development and mechanistic understanding in the pharmaceutical industry. Here, we report the BBB permeability of a large data set of compounds by incorporating molecular solvation energy descriptors computed by the 3D-RISM-KH molecular solvation theory. We have been able to show, for the first time, that the computed excess chemical potential in different solvents can be successfully used to predict permeability of compounds in a binary manner (yes/no) via a minimum-descriptor-based model.

Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent.

The molecular solvation theory in the form of the Three-Dimensional Reference Interaction Site Model (3D-RISM) with Kovalenko-Hirata (KH) closure relation is benchmarked for use with dimethyl sulfoxide (DMSO) as solvent for (bio)-chemical simulation within the framework of integral equation formalism. Several force field parameters have been tested to correctly reproduce solvation free energy in DMSO, ion solvation in DMSO, and DMSO coordination prediction. Our findings establish a united atom (UA) type parameterization as the best model of DMSO for use in 3D-RISM-KH theory based calculations.

A kinematics recommendation for trunk stability and control assessments during unstable sitting.

Trunk control has been commonly studied via an unstable sitting paradigm, with the majority of analyses using angular kinematics-based, posturographic measures. However, considerable variability in the choice of kinematics exists. Furthermore, the kinematics capturing the completion of this task are unknown.

Determining Deformation Transition in Polyethylene under Tensile Loading.

The multi-relaxation (MR) test was developed based on the concept that stress relaxation behavior can be used to reflect the material state of polyethylene (PE) under tension. On the basis of this concept, critical stroke for the onset of plastic deformation in the crystalline phase, named the first critical stroke, was determined using the MR test. Results from wide angle X-ray scattering suggest that phase transformation occurred in the crystalline phase of PE after the specimen was stretched beyond the first critical stroke.

Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compounds.

The state-of-the-art molecular solvation theory is used to predict skin permeability of a large set of compounds with available experimental skin permeability coefficient (logK). Encouraging results are obtained pointing to applicability of a novel quantitative structure activity model that uses statistical physics based 3D-RISM-KH theory for solvation free energy calculations as a primary descriptor for the prediction of logK with relative mean square error of 0.77 units.

Performance of 3D-RISM-KH in Predicting Hydration Free Energy: Effect of Solute Parameters.

The three-dimensional reference interaction site model molecular solvation theory with the Kovalenko-Hirata closure relation has been shown to produce excellent solvation characteristics for a large class of (bio)chemical systems in solution. Correct calculation of hydration free energy is central to successful application of any solvation model. In order to find out the best possible force-field parameters to be used for hydration free energy calculation with the aforementioned theory, we have developed an extended database containing a large number of experimental solvation free energies available in the current literature and used a plethora of theoretical models for assessment.

A method to estimate inertial properties and force plate inertial components for instrumented platforms.

Kinetic data acquired from force plates embedded in moving platforms naturally contain artifacts due to platform acceleration, called force plate inertial components. While they can be estimated and removed from the measured signals, the system's inertial properties need to be known. Our objective was to: (1) develop a method for estimating the inertial properties and force plate inertial components for any instrumented platform; (2) estimate the inertial properties specifically for the Computer-Assisted Rehabilitation Environment (CAREN); and (3) validate the estimates with new experimental data.

Development of life cycle water footprints for the production of fuels and chemicals from algae biomass.

This study develops life cycle water footprints for the production of fuels and chemicals via thermochemical conversion of algae biomass. This study is based on two methods of feedstock production - ponds and photobioreactors (PBRs) - and four conversion pathways - fast pyrolysis, hydrothermal liquefaction (HTL), conventional gasification, and hydrothermal gasification (HTG). The results show the high fresh water requirement for algae production and the necessity to recycle harvested water or use alternative water sources.

Kinematic error magnitude in the single-mass inverted pendulum model of human standing posture.

Background: Many postural control studies employ a single-mass inverted pendulum model (IPM) to represent the body during standing. However, it is not known to what degree and for what conditions the model's kinematic assumptions are valid.

Research Question: Our first objective was to quantify the IPM error, corresponding to a distance change between the ankle joint and center of mass (COM) during unrestricted, natural, unperturbed standing.

Use of optical motion capture for the analysis of normative upper body kinematics during functional upper limb tasks: A systematic review.

Quantifying three-dimensional upper body kinematics can be a valuable method for assessing upper limb function. Considering that kinematic model characteristics, performed tasks, and reported outcomes are not consistently standardized and exhibit significant variability across studies, the purpose of this review was to evaluate the literature investigating upper body kinematics in non-disabled individuals via optical motion capture. Specific objectives were to report on the kinematic model characteristics, performed functional tasks, and kinematic outcomes, and to assess whether kinematic protocols were assessed for validity and reliability.

A new method for the rapid characterization of root growth and distribution using digital image correlation.

Rapidly determining root growth patterns is biologically important and technically challenging. Current methods focus on direct observation of roots and require destructive excavations or time-consuming root tracing. We developed a novel methodology based on analyzing soil particle displacement, rather than direct observation of roots.

Predicting Accurate Solvation Free Energy in n-Octanol Using 3D-RISM-KH Molecular Theory of Solvation: Making Right Choices.

Molecular theory of solvation, a.k.a.