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DOE OSTI2012

Cerebroside D, a glycoceramide compound, improves experimental colitis in mice with multiple targets against activated T lymphocytes

In the present paper, we aimed to examine the novel effects of cerebroside D, a glycoceramide compound, on murine experimental colitis. Cerebroside D significantly reduced the weight loss, mortality rate and alleviated the macroscopic and microscopic appearances of colitis induced by dexran sulfate sodium. This compound also decreased the levels of TNF-α, IFN-γ and IL-1β in intestinal tissue of mice with experimental colitis in a concentration-dependent manner, accompanied with markedly increased serum level of IL-10. Cerebroside D inhibited proliferation and induced apoptosis of T cells activated by concanavalin A or anti-CD3 plus anti-CD28 antibodies. The compound did not show an effect on naive lymphocytes but prevented cells from entering S phase and G2/M phase during T cells activation. Moreover, the treatment of cerebroside D led to apoptosis of activated T cells with the cleavage of caspase 3, 9, 12 and PARP. These results showed multiple effects of cerebroside D against activated T cells for a novel approach to treatment of colonic inflammation. Highlights: ► Cerebroside D, a glycoceramide compound, alleviated DSS induced colitis. ► The mechanism of the compound involved multiple effects against activated T cells. ► It regulated cytokine profiles in mice with experimental colitis. ► It prevented T cells from entering S and G2/M phases during activation. ► It led to apoptosis of activated T cells with the cleavage of caspases and PARP.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2012

Anti-inflammatory activity of methyl palmitate and ethyl palmitate in different experimental rat models

Methyl palmitate (MP) and ethyl palmitate (EP) are naturally occurring fatty acid esters reported as inflammatory cell inhibitors. In the current study, the potential anti-inflammatory activity of MP and EP was evaluated in different experimental rat models. Results showed that MP and EP caused reduction of carrageenan-induced rat paw edema in addition to diminishing prostaglandin E2 (PGE2) level in the inflammatory exudates. In lipopolysaccharide (LPS)-induced endotoxemia in rats, MP and EP reduced plasma levels of tumor necrosis factor-α (TNF-α) and interleukin-6 (IL-6). MP and EP decreased NF-κB expression in liver and lung tissues and ameliorated histopathological changes caused by LPS. Topical application of MP and EP reduced ear edema induced by croton oil in rats. In the same animal model, MP and EP reduced neutrophil infiltration, as indicated by decreased myeloperoxidase (MPO) activity. In conclusion, this study demonstrates the effectiveness of MP and EP in combating inflammation in several experimental models. -- Highlights: ► Efficacy of MP and EP in combating inflammation was displayed in several models. ► MP and EP reduced carrageenan-induced rat paw edema and prostaglandin E2 level. ► MP and EP decreased TNF-α and IL-6 levels in experimental endotoxemia. ► MP and EP reduced NF-κB expression and histological changes in rat liver and lung. ► MP and EP reduced croton oil-induced ear edema and neutrophil infiltration.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

Experimental models of hepatotoxicity related to acute liver failure

Acute liver failure can be the consequence of various etiologies, with most cases arising from drug-induced hepatotoxicity in Western countries. Despite advances in this field, the management of acute liver failure continues to be one of the most challenging problems in clinical medicine. The availability of adequate experimental models is of crucial importance to provide a better understanding of this condition and to allow identification of novel drug targets, testing the efficacy of new therapeutic interventions and acting as models for assessing mechanisms of toxicity. Experimental models of hepatotoxicity related to acute liver failure rely on surgical procedures, chemical exposure or viral infection. Each of these models has a number of strengths and weaknesses. This paper specifically reviews commonly used chemical in vivo and in vitro models of hepatotoxicity associated with acute liver failure. - Highlights: • The murine APAP model is very close to what is observed in patients. • The Gal/ET model is useful to study TNFα-mediated apoptotic signaling mechanisms. • Fas receptor activation is an effective model of apoptosis and secondary necrosis. • The ConA model is a relevant model of auto-immune hepatitis and viral hepatitis. • Multiple time point evaluation needed in experimental models of acute liver injury.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2013

Experimental procedures to mitigate electron beam induced artifacts during in situ fluid imaging of nanomaterials

Currently there are few standardized experimental practices in the field of fluid stage transmission electron microscopy. To obtain consistency in this emerging field, a crucial step is to establish the common artifacts and electron beam-sample interactions that can occur. Recently many unintended phenomena have been observed during in situ fluid stage scanning transmission electron microscopy (STEM) experiments, including growth of crystals on the fluid stage windows, repulsion of particles from the irradiated area, bubble formation, and the loss of atomic information during prolonged imaging of individual nanoparticles. Here we provide a comprehensive review of these fluid stage artifacts, and we present new experimental evidence that sheds light on their origins in terms of experimental apparatus issues and indirect electron beam sample interactions with the fluid layer. The results here will provide a methodology for minimizing fluid stage imaging artifacts and acquiring quantitative in situ observations of nanomaterial behavior in a liquid environment.

in situ fluid↗

DOE OSTI2026

Experimental and simulation study of target biasing effects on plasma transport in linear plasma device MPS-LD

Linear plasma devices (LPDs) are important experimental platforms for investigating plasma–material interactions (PMI). In PMI experiments, it has been found that applying a target bias not only effectively modifies the incident ion energy, but also induces significant changes in the electron density and electron temperature, whereby the evolution of these plasma parameters is primarily governed by plasma transport processes. However, at present, the physical process and mechanism underlying such bias-induced variations remain unclear. In this work, biasing experiments under argon plasma discharge conditions were first carried out on the MPS-LD device. For the corresponding experiments, an electric potential model was newly developed based on the BOUT++ LPD module, enabling self-consistent simulations of plasma transport under biased conditions. Numerical simulations were then performed to reproduce the experimental results and to validate the accuracy of the proposed model. Finally, by combining experimental measurements with numerical simulations, a bias-voltage scan was performed to investigate how the electron density and electron temperature vary with the bias voltage (U bias ). The results show that applying negative bias decreases the target electron density (n e,T ) while increasing the target electron temperature (T e,T ). In contrast, positive bias increases both n e,T and T e,T ; however, at high positive bias, n e,T first reaches a maximum and subsequently decreases with further increases in U bias . The underlying physical mechanisms are analyzed using particle flux, momentum, and energy conservation. It indicates that the applied bias regulates the parallel electric field, thereby changing ion and electron velocities, and consequently affecting the electron density. At high positive bias, the ion velocity is further influenced by ion viscosity, leading to the reversal in n e,T . Meanwhile, the enhanced parallel electric field drives stronger currents, significantly increasing ion–electron frictional work and converting the input bias power into electron energy, which raises the electron temperature. In conclusion, these results contribute to a deeper understanding of the effects and mechanisms of biasing on plasma transport in the MPS-LD device.

BOUT++ simulation↗

DOE OSTI2013

Recovery of yttrium from cathode ray tubes and lamps’ fluorescent powders: experimental results and economic simulation

Highlights: • Fluorescent powder of lamps. • Fluorescent powder of cathode ray rubes. • Recovery of yttrium from fluorescent powders. • Economic simulation for the processes to recover yttrium from WEEE. - Abstract: In this paper, yttrium recovery from fluorescent powder of lamps and cathode ray tubes (CRTs) is described. The process for treating these materials includes the following: (a) acid leaching, (b) purification of the leach liquors using sodium hydroxide and sodium sulfide, (c) precipitation of yttrium using oxalic acid, and (d) calcinations of oxalates for production of yttrium oxides. Experimental results have shown that process conditions necessary to purify the solutions and recover yttrium strongly depend on composition of the leach liquor, in other words, whether the powder comes from treatment of CRTs or lamp. In the optimal experimental conditions, the recoveries of yttrium oxide are about 95%, 55%, and 65% for CRT, lamps, and CRT/lamp mixture (called MIX) powders, respectively. The lower yields obtained during treatments of MIX and lamp powders are probably due to the co-precipitation of yttrium together with other metals contained in the lamps powder only. Yttrium loss can be reduced to minimum changing the experimental conditions with respect to the case of the CRT process. In any case, the purity of final products from CRT, lamps, and MIX is greater than 95%. Moreover, the possibility to treat simultaneously both CRT and lamp powders is very important and interesting from an industrial point of view since it could be possible to run a single plant treating fluorescent powder coming from two different electronic wastes.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2014

Experimental investigation of wood combustion in a fixed bed with hot air

Highlights: • Upward combustion is a new combustion concept with ignition by hot primary air. • Upward combustion has three stages: short drying, rapid devolatilization and char combustion. • Variation of fuel moisture and inert content have little influence on the combustion. • Experimental comparison between conventional and upward combustion is presented. - Abstract: Waste combustion on a grate with energy recovery is an important pillar of municipal solid waste (MSW) management in the Netherlands. In MSW incinerators fresh waste stacked on a grate enters the combustion chamber, heats up by radiation from the flame above the layer and ignition occurs. Typically, the reaction zone starts at the top of the waste layer and propagates downwards, producing heat for drying and devolatilization of the fresh waste below it until the ignition front reaches the grate. The control of this process is mainly based on empiricism. MSW is a highly inhomogeneous fuel with continuous fluctuating moisture content, heating value and chemical composition. The resulting process fluctuations may cause process control difficulties, fouling and corrosion issues, extra maintenance, and unplanned stops. In the new concept the fuel layer is ignited by means of preheated air (T > 220 °C) from below without any external ignition source. As a result a combustion front will be formed close to the grate and will propagate upwards. That is why this approach is denoted by upward combustion. Experimental research has been carried out in a batch reactor with height of 4.55 m, an inner diameter of 200 mm and a fuel layer height up to 1 m. Due to a high quality two-layer insulation adiabatic conditions can be assumed. The primary air can be preheated up to 350 °C, and the secondary air is distributed via nozzles above the waste layer. During the experiments, temperatures along the height of the reactor, gas composition and total weight decrease are continuously monitored. The influence of the primary air speed, fuel moisture and inert content on the combustion characteristics (ignition rate, combustion rate, ignition front speed and temperature of the reaction zone) is evaluated. The upward combustion concept decouples the drying, devolatilization and burnout phase. In this way the moisture and inert content of the waste have almost no influence on the combustion process. In this paper an experimental comparison between conventional and reversed combustion is presented.

09 BIOMASS FUELS↗

DOE OSTI2016

Systematic parameter study of a nonlinear electromagnetic energy harvester with matched magnetic orientation: Numerical simulation and experimental investigation

Here, this paper reports the systematic parameter study of a tristable nonlinear electromagnetic energy harvester for ambient low-frequency vibration. Numerical simulations and experimental investigations are performed on the harvester which consists of a cantilever beam, a tip coil, two tip magnets and two external side magnets. The external side magnets are deployed symmetrically along a concave surface parallel to the trajectory of the cantilever tip with a controllable distance so that the magnetic orientation of the tip magnets are matched with that of the side magnets. Therefore, instead of the ternary position parameters (d, h, α), a binary parameters pair (d 0 , d) is used to characterize the position of the side magnets and the performance of the energy harvester. The magnetic force and magnetic field on the cantilever tip therefore depend on the relative distance in the tip displacement direction between the tip magnets and side magnets, but is independent of the position of the side magnets on the concave surface. The magnetic force (field)-distance relationship is measured experimentally and curve fitted to obtain explicit expressions, in order to characterize the magnetic force (field) when the side magnets are placed at varied positions along the concave surface. Numerical simulation is, then, performed to predict the electromagnetic voltage output and the bandwidth of the energy harvester. The simulation results coincided with the measured data. Significant broadband response is obtained experimentally and the maximum RMS power output is 40.2 mW at 0.45 g of excitation. Furthermore, the proposed structure showcasing the matched magnetic orientation is characterized by the binary parameters pair (d 0 , d) and the systematic parametric approach could contribute to the design and study of nonlinear broadband energy harvesters.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2018

Experimental study of the stability and dynamics of a two-dimensional ideal vortex under external strain

The dynamics of two-dimensional (2-D) ideal fluid vortices is studied experimentally in the presence of an irrotational strain flow. Laboratory experiments are conducted using strongly magnetized pure electron plasmas, a technique which is made possible by the isomorphism between the drift–Poisson equations describing plasma dynamics transverse to the field and the 2-D Euler equations describing an ideal fluid. The electron plasma system provides an excellent opportunity to study the dynamics of a 2-D Euler fluid due to weak dissipation and weak 3-D effects, simple diagnosis and precise control. The plasma confinement apparatus used here was designed specifically to study vortex dynamics under the influence of external flow by applying boundary conditions in two dimensions. Additionally, vortex-in-cell simulations are carried out to complement the experimental results and to extend the parameter range of the studies. It is shown that the global dynamics of a quasi-flat vorticity profile is in good quantitative agreement with the theory of a piecewise-constant elliptical patch of vorticity, including the equilibria, dynamical orbits and stability properties. Deviations from the elliptical patch theory are observed for non-flat vorticity profiles; they include inviscid damping of the orbits and modified stability limits. The dependence of these phenomena on the flatness of the initial profile is discussed. The relationship of these results to other theoretical, numerical and experimental studies is also discussed.

Mechanics↗

DOE OSTI2025

Paired Neural Network for Matching Experimental and Predicted Infrared Spectra

Here, we present a novel machine learning (ML)-based scoring technique for determining the similarity between experimental and predicted infrared (IR) spectra for identification purposes. IR spectroscopy is a powerful technique used to identify the molecular structure and composition of a sample by measuring the unique vibrational frequency pattern of the molecule’s functional groups. Molecular identifications are often made by comparing experimental and reference spectra. However, the limited number of reference spectra available in spectral libraries can confound the identification process. Alternative identification procedures rely on in silico techniques to simulate spectra for a wide range of molecules. However, scoring spectral similarity between an experimental query and computationally predicted reference remains a significant challenge. Our proposed ML-based scoring technique overcomes these barriers by accurately and efficiently determining spectral similarity.

Neural Network↗

DOE OSTI2017

Design of Chemoresponsive Liquid Crystals through Integration of Computational Chemistry and Experimental Studies

We report the use of computational chemistry methods to design a chemically responsive liquid crystal (LC). Specifically, we used electronic structure calculations to model the binding of nitrile-containing mesogens (4'-n-pentyl-4-biphenylcarbonitrile) to metal perchlorate salts (with explicit description of the perchlorate anion), which we call the coordinately saturated anion model (CSAM). The model results were validated against experimental data. We then used the CSAM to predict that selective fluorination can reduce the strength of binding of nitrile-containing nematic LCs to metal-salt-decorated surfaces and thus generate a faster reordering of the LC in response to competitive binding of dimethylmethylphosphonate (DMMP). We tested this prediction via synthesis of fluorinated compounds 3-fluoro-4'-pentyl[1,1'-biphenyl]-4-carbonitrile and 4-fluoro-4'-pentyl-1,1'-biphenyl, and subsequent experimental measurements of the orientational response of LCs containing these compounds to DMMP. In conclusion, these experimental measurements confirmed the theoretical predictions, thus providing the first demonstration of a chemoresponsive LC system designed from computational chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Thermoelectric Properties of CoAsSb: An Experimental and Theoretical Study

Polycrystalline samples of CoAsSb were prepared by annealing a stoichiometric mixture of the elements at 1073 K for two weeks. Synchrotron powder X-ray diffraction refinement indicated that CoAsSb adopts arsenopyrite-type structure with space group P21/c. Sb vacancies were observed both by elemental and structural analysis, which indicate CoAsSb0.883 composition. CoAsSb was thermally stable up to 1073 K without structure change, but decomposed at 1168 K. Thermoelectric properties were measured from 300 to 1000 K on a dense pellet. Electrical resistivity measurements revealed that CoAsSb is a narrow-band-gap semiconductor. The negative Seebeck coefficient indicated that CoAsSb is an n-type semiconductor, with the maximum value of -132.42 μV/K at 450 K. The overall thermal conductivity is between 2.9 W/m K and 6.0 W/m K in the temperature range of 300-1000 K, and the maximum value of figure of merit, zT, reaches 0.13 at 750 K. First principles calculations of the electrical resistivity and Seebeck coefficient confirmed n-type semiconductivity, with a calculated maximum Seebeck coefficient of -87 μV/K between 900 and 1000 K. The difference between experimental and calculated Seebeck coefficient was attributed to the Sb vacancies in the structure. The calculated electronic thermal conductivity is close to the experimental total thermal conductivity, and the estimated theoretical zT based solely on electronic thermal conductivity agrees with experimental values in the high temperature range, above 800 K. The effect of Sb vacancies on the electronic and transport properties are discussed.

Tan, Xiaoyan (ORCID:0000000217428252)↗

DOE OSTI2023

Theoretical and Experimental Advances in High-Pressure Behaviors of Nanoparticles

Using compressive mechanical forces, such as pressure, to induce crystallographic phase transitions and mesostructural changes while modulating material properties in nanoparticles (NPs) is a unique way to discover new phase behaviors, create novel nanostructures, and study emerging properties that are difficult to achieve under conventional conditions. In recent decades, NPs of a plethora of chemical compositions, sizes, shapes, surface ligands, and self-assembled mesostructures have been studied under pressure by in-situ scattering and/or spectroscopy techniques. As a result, the fundamental knowledge of pressure–structure–property relationships has been significantly improved, leading to a better understanding of the design guidelines for nanomaterial synthesis. In the present review, we discuss experimental progress in NP high-pressure research conducted primarily over roughly the past four years on semiconductor NPs, metal and metal oxide NPs, and perovskite NPs. We focus on the pressure-induced behaviors of NPs at both the atomic- and mesoscales, inorganic NP property changes upon compression, and the structural and property transitions of perovskite NPs under pressure. We further discuss in depth progress on molecular modeling, including simulations of ligand behavior, phase-change chalcogenides, layered transition metal dichalcogenides, boron nitride, and inorganic and hybrid organic–inorganic perovskites NPs. These models now provide both mechanistic explanations of experimental observations and predictive guidelines for future experimental design. Here, we conclude with a summary and our insights on future directions for exploration of nanomaterial phase transition, coupling, growth, and nanoelectronic and photonic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Numerical Simulation and Experimental Study of the Gas–Solid Flow Behavior Inside a Full-Loop Circulating Fluidized Bed: Evaluation of Different Drag Models

Both experimental and computational studies of the fluidization of high-density polyethylene (HDPE) particles in a small-scale full-loop circulating fluidized bed (CFB) are conducted. Experimental measurements of pressure drop are taken at various locations along the bed. The solids circulation rate is measured with an advanced particle image velocimetry (PIV) technique. Bed height of the quasi-static region in the standpipe is also measured. Comparative numerical simulations are performed with a computational fluid dynamics solver utilizing a discrete element method (CFD-DEM). Here, this paper examines the effect of different drag laws used in the CFD simulations through a detailed and direct comparison with experimental data from a small-scale, full-loop circulating fluidized bed. The Hill–Koch–Ladd drag correlation was shown to have good agreement with respect to system component pressure drop and inventory height in the standpipe.

42 ENGINEERING↗

DOE OSTI2015

Designing Free Energy Surfaces That Match Experimental Data with Metadynamics

Creating models that are consistent with experimental data is essential in molecular modeling. This is often done by iteratively tuning the molecular force field of a simulation to match experimental data. An alternative method is to bias a simulation, leading to a hybrid model composed of the original force field and biasing terms. Previously we introduced such a method called experiment directed simulation (EDS). EDS minimally biases simulations to match average values. We also introduce a new method called experiment directed metadynamics (EDM) that creates minimal biases for matching entire free energy surfaces such as radial distribution functions and phi/psi angle free energies. It is also possible with EDM to create a tunable mixture of the experimental data and free energy of the unbiased ensemble with explicit ratios. EDM can be proven to be convergent, and we also present proof, via a maximum entropy argument, that the final bias is minimal and unique. Examples of its use are given in the construction of ensembles that follow a desired free energy. Finally, the example systems studied include a Lennard-Jones fluid made to match a radial distribution function, an atomistic model augmented with bioinformatics data, and a three-component electrolyte solution where ab initio simulation data is used to improve a classical empirical model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Probing Sulfur Chemical and Electronic Structure with Experimental Observation and Quantitative Theoretical Prediction of Kα and Valence-to-Core Kβ X-ray Emission Spectroscopy

An extensive experimental and theoretical study of the Kα and Kβ high-resolution X-ray emission spectroscopy (XES) of sulfur-bearing systems is presented here. This study encompasses a wide range of organic and inorganic compounds, including numerous experimental spectra from both prior published work and new measurements. Employing a linear-response time-dependent density functional theory (LR-TDDFT) approach, strong quantitative agreement is found in the calculation of energy shifts of the core-to-core Kα as well as the full range of spectral features in the valence-to-core Kβ spectrum. The ability to accurately calculate the sulfur Kα energy shift supports the use of sulfur Kα XES as a bulk-sensitive tool for assessing sulfur speciation. The fine structure of the sulfur Kβ spectrum, in conjunction with the theoretical results, is shown to be sensitive to the local electronic structure including effects of symmetry, ligand type and number, and, in the case of organosulfur compounds, to the nature of the bonded organic moiety. This agreement between theory and experiment, augmented by the potential for high-access XES measurements with the latest generation of laboratory-based spectrometers, demonstrates the possibility of broad analytical use of XES for sulfur and nearby third-row elements. The effective solution of the forward problem, i.e., successful prediction of detailed spectra from known molecular structure, also suggests future use of supervised machine learning approaches to experimental inference, as has seen recent interest for interpretation of X-ray absorption near-edge structure (XANES).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Theoretical and Experimental Study of the Spectroscopy and Thermochemistry of UC +/0/–

A combination of high-level ab initio calculations and anion photoelectron detachment (PD) measurements is reported for the UC, UC – , and UC + molecules. To better compare the theoretical values with the experimental photoelectron spectrum (PES), a value of 1.493 eV for the adiabatic electron affinity (AEA) of UC was calculated at the Feller–Peterson–Dixon (FPD) level. The lowest vertical detachment energy (VDE) is predicted to be 1.500 eV compared to the experimental value of 1.487 ± 0.035 eV. A shoulder to lower energy in the experimental PD spectrum with the 355 nm laser can be assigned to a combination of low-lying excited states of UC – and excited vibrational states. The VDEs calculated for the low-lying excited electronic states of UC at the SO-CASPT2 level are consistent with the observed additional electron binding energies at 1.990, 2.112, 2.316, and 3.760 eV. Potential energy curves for the Ω states and the associated spectroscopic properties are also reported. Compared to UN and UN + , the bond dissociation energy (BDE) of UC (411.3 kJ/mol) is predicted to be considerably lower. The natural bond orbitals (NBO) calculations show that the UC 0/+/– molecules have a bond order of 2.5 with their ground-state configuration arising from changes in the oxidation state of the U atom in terms of the 7s orbital occupation: UC (5f 2 7s 1 ), UC – (5f 2 7s 2 ), and UC + (5f 2 7s 0 ). Furthermore, the behavior of the UN and UC sequence of molecules and anions differs from the corresponding sequences for UO and UF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Time-Domain Simulations of Transient Species in Experimentally Relevant Environments

Simulating the spectroscopic properties of short-lived thermal and photochemical reaction intermediates and products is a challenging task, as these species often feature atypical molecular and electronic structures. The complex environments in which such species typically reside in practice add further complexity to the problem. Herein, we tackle this problem in silico using ab initio molecular dynamics (AIMD) simulations, employing iso-CHBr3, namely H(Br)C-Br-Br, as a prototypical system. This species was chosen because it features both a non-conventional C-Br-Br bonding pattern, as well as a strong dependence of its spectral features on the local environment in which it resides, as illustrated in recent experimental reports. The spectroscopic properties of iso-CHBr3 were measured by several groups that captured this transient intermediate in the photochemistry of CHBr3 in the gas phase, in rare gas matrices at 5K, and in solution under ambient laboratory conditions. We simulate the UV-Vis and IR spectra of iso-CHBr3 in all three media, including a Ne cluster (64 atoms) and a methylcyclohexane cage (14 solvent molecules) representative of the matrix isolated and solvated species. We exclusively perform fully quantum mechanical static and dynamic simulations. By comparing our condensed phase simulations to their experimental analogues, we stress the importance of (i) conformational sampling, even at cryogenic temperatures, and (ii) using a fully quantum mechanical description of both solute and bath to properly account for the experimental observables.

Environmental Molecular Sciences Laboratory↗