Download or read book Molecular Dynamics Simulations of Ionic Liquids and Ionic Liquid conventional Solvent Mixtures written by Brian Conway and published by . This book was released on 2019 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: This dissertation is comprised of three primary chapters which describe studies of the unique structure and dynamics present in ionic liquids and their mixtures with conventional solvents. Ionic liquids differ from conventional dipolar solvents in that consist of charge-separated ions, which allow for a richer variety of solvation structures than do dipolar solvents. Ionic liquids often have intriguing morphologies and dynamics, which are strongly influenced by the attractive and repulsive components of the constituent ions. When other solvents are added to create binary mixtures, these structural and dynamical peculiarities can be enhanced or largely eliminated. In this dissertation we examine ionic liquid structure and dynamics on a molecular level through molecular dynamics simulations. These simulations both help explain experimentally observed trends and provide new insights into these complex systems.Chapter 2 reports studies of the rotational behavior of 1-butyl-3-methylimidazolium tetrafluoroborate ([Im41][BF4]) mixed with acetonitrile (CH3CN). This study was performed in part to validate the dynamics of a force field later used to study solvation, but also out of interest in understanding the modes of motion by which the solvent or a benzene solute rotates. To do so, we compare experimental 2H T1 NMR relaxation times to simulated rotation times corresponding to various bond axes, which are directly related. The former reports only single time, which encompasses all relaxation mechanisms. In simulation, through calculation of a rotational correlation function, we observe the individual timescales on which various rotational axes relax. Some, like methyl groups, spin and relax very quickly, but slower modes, like those of the cation ring require tumbling motion to fully decorrelate from their initial orientation. We consider the timescales of these different types of motion and relate them to the friction on each motion, and reveal how each is related to solution viscosity.Chapter 3 uses the force fields validated in Chapter 2 to study the solvation structure and dynamics of the chromophore Coumarin 153 (C153) dissolved in [Im41][BF4] mixed with either CH3CN or H2O, as prototypical examples of dipolar aprotic and protic cosolvents. These conventional solvents serve to reduce the viscosity of the ionic liquids and make them more suitable for industrial use. Prior spectroscopic studies established the steady-state spectral shifts and time-resolved solvation response in these mixtures as functions of composition. The steady state spectra suggest that C153 is preferentially solvated in H2O in those mixtures, but the solute is insoluble in pure water. Here we focus on calculating analogs to the experimental values and using the atomistic detail of MD simulation to characterize the local solvation environment of C153 in these mixtures and isolate the solvent contributions responsible for the experimental observations, particularly those puzzling shifts in IL + H2O. In the CH3CN mixtures, the spectral shifts are unremarkable with solution composition. In this mixture, the ionic liquid and cosolvent mix essentially ideally, and the spectral shifts and dynamics indicate no preference for the C153 in either mixture component. However, in H2O, C153 is solvated almost entirely by ionic liquid. With increasing water concentration, the changes in the spectral shift can be isolated to contributions owing to H2O hydrogen-bound to a carbonyl on the chromophore. We conclude this work by explaining the motions that the solvent makes about C153 and how it relates to the observed spectral response.Chapter 4 discusses diffusion of small solutes in ionic liquids and dipolar solvents. Their diffusion reaches a curious regime in which the friction experienced by a solute drastically deviates from the Stokes-Einstein prediction. When the solute is much smaller than the solvent, neutral solutes diffuse much faster than expected and charged solutes much slower. Experimentally, this effect has been well documented. Here we try to explain these trends using MD simulation. By reducing our system to spherical single-site solutes, we simplify the interactions experienced. After reproducing the experimental trends, we examine solvation structure and how it gives rise to the observed differences between neutral and charged solute dynamics. Charged solutes typically have solvation shells that are significantly enriched in one of the ionic components, while the neutral solutes possess no such preference. The structurally ordered charged solutes are confined in solvation cages where they undergo in-cage vibrational motions, which persist for long times in the case of the smallest solutes. Likewise, these charged probes have the longest residence times, as a result of the strong attractions between the solute and solvent. Finally, we show that diffusion coefficients are simply related to residence times via a power law relationship. Through this work, we establish that the local ordering plays a pivotal role in slowing diffusion of ionic solutes.

Download or read book Ionic Liquids UnCOILed written by Kenneth R. Seddon and published by John Wiley & Sons. This book was released on 2012-10-26 with total page 348 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ionic Liquids UnCOILed presents decisively important reviews on new processes and recent developments in ionic liquid technology with an emphasis on commercial applications in which ionic liquids are replacing, or may replace, processes currently using conventional solvents. Ranging from applied to theoretical, synthetic to analytical, and biotechnological to electrochemical, the book features eleven chapters written by an international group of key academic and industrial chemists, exercising the judicious evaluation which they are uniquely qualified to do. This book is a must for R&D chemists in industrial, governmental and academic laboratories, and for commercial developers of environmentally-friendly, sustainable processes.

Download or read book Ionic Liquids further UnCOILed written by Natalia V. Plechkova and published by John Wiley & Sons. This book was released on 2014-03-05 with total page 274 pages. Available in PDF, EPUB and Kindle. Book excerpt: Critical overviews from the front line of ionic liquids research Ionic Liquids Further UnCOILed: Critical Expert Overviews continues the discussion of new processes and developments in ionic liquid technology introduced in the first volume. Written by an international group of key academic and industrial chemists, this next book in the series includes eleven overviews of specific areas of ionic liquid chemistry including: Physicochemical properties of ionic liquids A patent survey Ionic liquid membrane technology Engineering simulations Molecular simulations The goal of this volume is to provide expert overviews that range from applied to theoretical, synthetic to analytical, and biotechnological to electrochemical, while also offering consistent abbreviations of ionic liquids throughout the text. The value of Ionic Liquids Further UnCOILed: Critical Expert Overviews lies in the authors’ expertise and their willingness to share it with the reader. Included in the book is insight into typical problems related to experimental techniques, selection of liquids, and variability of data—all of which were overseen by Professor Ken Seddon, one of the book’s editors and a world leader in ionic liquids. This book is a must read for R&D chemists in industrial, governmental, and academic laboratories, and for commercial developers of environmentally sustainable processes. It offers insight and appreciation for the direction in which the field is going, while also highlighting the best published works available, making it equally valuable to new and experienced chemists alike.

Download or read book Theoretical and Computational Approaches to Predicting Ionic Liquid Properties written by Aswathy Joseph and published by Elsevier. This book was released on 2020-11-18 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theoretical and Computational Approaches to Predicting Ionic Liquid Properties highlights new approaches to predicting and understanding ionic liquid behavior and selecting ionic liquids based on theoretical knowledge corroborated by experimental studies. Supported throughout with case studies, the book provides a comparison of the accuracy and efficiency of different theoretical approaches. Sections cover the need for integrating theoretical research with experimental data, conformations, electronic structure and non-covalent interactions, microstructures and template effects, thermodynamics and transport properties, and spectro-chemical characteristics. Catalytic and electrochemical properties are then explored, followed by interfacial properties and solvation dynamics. Structured for ease of use, and combining the research knowledge of a global team of experts in the field, this book is an indispensable tool for those involved with the research, development and application of ionic liquids across a vast range of fields. Highlights new approaches for selecting ionic liquids by combining theoretical knowledge with experimental and simulation-based observations Discusses how theoretical simulation can help in selecting specific anion-cation combinations to show enhanced properties of interest Compares the accuracy and efficiency of different theoretical approaches for predicting ionic and liquid characteristics

Download or read book Solute Dynamics in Liquid Systems written by Christopher Rumble and published by . This book was released on 2017 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: This work reports on explorations into the effect of the liquid environment on the dynamics and kinetics of a range solute processes. The first study (Chapter 3) explores the photoisomerization of the rotor probe 9-(2-carboxy-2-cyanovinyl)julolidine, or CCVJ. Rotor probes are a class of fluorophores that undergo photoinduced isomerization reactions resulting in non-radiative relaxation out of the excited state. Literature reports had suggested that CCVJ exhibited a flow effect, in which the emission intensity of CCVJ increases when the fluorophore solution is flowed at modest rates. Using steady-state and time-resolved fluorescence and 1H-NMR spectroscopy we show that the flow effect can be attributed to creation of a mixture of fluorescent and non-fluorescent CCVJ isomers by the excitation.The next study, Chapter 4, examines the the fluorescence of DNA G-quadruplex structures (GQSs), non-helical single-stranded DNA structures that exhibit quantum yields significantly higher than helical DNA or its constituent bases. By using a constant GQS core sequence we show that the addition of dangling nucleotides can modulate emission from the GQS whereas conventional quenchers do not. The emission can also be altered by changes in temperature and addition of crowding reagents such as poly(ethylene glycol). Using time-resolved emission spectroscopy we show that GQS emission can be approximately dissected into two emitting populations with distinct kinetics.Chapters 5 and 6 report on the effects of solvation on charge transfer reactions in conventionalmolecular solvents and ionic liquid/conventional solvent mixtures. In Chapter 5 the excited state intramolecular proton transfer reaction of 4-N,N-diethylamino-3-hydroxyflavone (DEAHF) is studied using sub-picosecond Kerr-gated emission spectroscopy in mixtures of acetonitrile and propylene carbonate. Previous studies of DEAHF tautomerization had shown that the proton transfer rate and equilibrium constant are highly dependent on both solvation dynamics and solvent polarity. Using acetonitrile/propylene carbonate mixtures, which have nearly identical polarity but have solvation times that vary over an order of magnitude, we were able to demonstrate that fast solvation dynamics introduces a barrier to the reaction and slows down the proton transfer rate. In Chapter 6 the intramolecular electron transfer reaction of 9-(4-biphenyl)-10-methylacridinium (BPAc+) is studied in mixtures of an ionic liquid and acetonitrile. Using KGE and picosecond time-correlated single photon counting measurements we show that the BPAc+ electron transfer rate is highly correlated with the mixture solvation time, consistent with rates observed in conventional solvents.Finally, Chapters 7 and 8 are an exploration of solute rotational dynamics in ionic liquids (ILs). Solute rotations in these unique solvents have been shown to be non-diffusive and poorly predicted by hydrodynamic theories of friction. We set out to explore the mechanisms of solute rotation in ILs using a combination of experimental methods and molecular dynamics (MD) simulations. In Chapter 7 the rotational dynamics of benzene and the IL cation 1- ethyl-3-methylimidizolium are studied using a combination of 2H longitudinal spin relaxation (T1) measurements and MD simulations. Using the simulations for guidance, we were able to interpret T1 measurements outside of the extreme narrowing limit. After the realism of the simulations was validated, they were then used to show that benzene exhibits markedly different dynamics for spinning about the C6 symmetry axis and tumbling (rotation of the C6 axis), and that large amplitude jump motions and orientational caging are prominent features of benzenes rotations in ILs. Chapter 8 extends the benzene work to examine the effect of molecular size and charge distribution on solute rotational dynamics in ILs. Combining fluorescence anisotropy and T1 relaxation measurements with MD simulations of a carefully chosen set of probe molecules we show that molecular charge has only a modest effect of friction experienced by a rotating solute, whereas an increase in molecular size results in a substantial increase in rotation times. After validation of the simulations, we showed that large amplitude jumps and orientational caging dynamics, similar to what was observed with benzene, are also present in these solutes.

Download or read book Ionic Liquids Completely UnCOILed written by Natalia V. Plechkova and published by John Wiley & Sons. This book was released on 2015-12-10 with total page 529 pages. Available in PDF, EPUB and Kindle. Book excerpt: Critical overviews from the front line of ionic liquids research Ionic Liquids Completely UnCOILed: Critical Expert Overviews concludes the discussion of new processes and developments in ionic liquid technology introduced in the previously published volumes, Ionic Liquids UnCOILed and Ionic Liquids Further UnCOILed. The goal of this volume is to provide expert overviews that range from applied to theoretical, synthetic to structural, and analytical to toxicological. The value of book lies in the authors’ expertise, and their willingness to share it with the reader. Written by an international group of chemists, the book presents eleven overviews of specific areas of ionic liquid chemistry including: What is an Ionic Liquid? Molecular modelling Crystallography Chemical engineering of ionic liquid processes Toxicology and Biodegradation Organic reaction mechanisms Edited by Professor Ken Seddon and Dr Natalia Plechkova, world leaders in the field of ionic liquids, this book is a must read for R&D chemists, educators, and students, and for commercial developers of environmentally sustainable processes. It offers insight and appreciation for the direction in which the field is going, while also highlighting the best published works available, making it equally valuable to new and experienced chemists alike.

Download or read book Solvents Ionic Liquids and Solvent Effects written by Daniel Glossman-Mitnik and published by BoD – Books on Demand. This book was released on 2020-01-15 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: Solvents and ionic liquids are ubiquitous within our whole life since ancient times and their effects are actually being studied through basic sciences like Chemistry, Physics and Biology as well as being researched by a large number of scientific disciplines.This book represents an attempt to present examples on the utility of old and new solvents and the effects they exercise on several fields of academic and industrial interest. The first section, Solvents, presents information on bio-solvents and their synthesis, industrial production and applications, about per and trichloroethylene air monitoring in dry cleaners in the city of Sfax (Tunsia) and on the synthesis of polyimides using molten benzoic acid as the solvent. The second section, Ionic Liquids, shows information about the synthesis, physicochemical characterization and exploration of antimicrobial activities of imidazolium ionic liquid-supported Schiff base and its transition metal complexes, the technology of heterogenization of transition metal catalysts towards the synthetic applications in an ionic liquid matrix, the progress in ionic liquids as reaction media, monomers, and additives in high-performance polymers, a pre-screening of ionic liquids as gas hydrate inhibitor via application of COSMO-RS for methane hydrate, the extraction of aromatic compounds from their mixtures with alkanes from ternary to quaternary (or higher) systems and a review on ionic liquids as environmental benign solvent for cellulose chemistry. The final section, Solvent Effects, displays interesting information on solvent effects on dye sensitizers derived from anthocyanidins for applications in photocatalysis, about the solvent effect on a model of SNAr reaction in conventional and non-conventional solvents, and on solvent effects in supramolecular systems.

Download or read book The Structure of Ionic Liquids written by Ruggero Caminiti and published by Springer Science & Business Media. This book was released on 2013-11-09 with total page 202 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume describes the most recent findings on the structure of ILs interpreted through cutting-edge experimental and theoretical methods. Research in the field of ionic liquids (ILs) keeps a fast and steady pace. Since these new-generation molten salts first appeared in the chemistry and physics landscape, a large number of new compounds has been synthesized. Most of them display unexpected behaviour and possess stunning properties. The coverage in this book ranges from the mesoscopic structure of ILs to their interaction with proteins. The reader will learn how diffraction techniques (small and large angle X-Ray and neutron scattering, powder methods), X-Ray absorption spectroscopies (EXAFS/XANES), optical methods (IR, RAMAN), NMR and calorimetric methods can help the study of ILs, both as neat liquids and in mixtures with other compounds. It will enable the reader to choose the best method to suit their experimental needs. A detailed survey of theoretical methods, both quantum-chemical and classical, and of their predictive power will accompany the exposition of experimental ones. This book is a must read for postgraduate students, for post-docs, and for researchers who are interested in understanding the structural properties of ILs.

Download or read book Molecular Basics of Liquids and Liquid Based Materials written by Katsura Nishiyama and published by Springer Nature. This book was released on 2022-01-03 with total page 469 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book sheds light on the molecular aspects of liquids and liquid-based materials such as organic or inorganic liquids, ionic liquids, proteins, biomaterials, and soft materials including gels. The reader discovers how the molecular basics of such systems are connected with their properties, dynamics, and functions. Once the use and application of liquids and liquid-based materials are understood, the book becomes a source of the latest, detailed knowledge of their structures, dynamics, and functions emerging from molecularity. The systems discussed in the book have structural dimensions varying from nanometers to millimeters, thus the precise estimation of structures and dynamics from experimental, theoretical, and simulation methods is of crucial importance. Outlines of the practical knowledge needed in research and development are helpfully included in the book.

Download or read book Ionic Liquids written by Barbara Kirchner and published by Springer Science & Business Media. This book was released on 2009-12-14 with total page 355 pages. Available in PDF, EPUB and Kindle. Book excerpt: See Table of Contents (PMP)

Download or read book Theory of Solutions written by John G. Kirkwood and published by CRC Press. This book was released on 2001-12 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Polymerized Ionic Liquids written by Ali Eftekhari and published by Royal Society of Chemistry. This book was released on 2017-09-18 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series covers the fundamentals and applications of different smart material systems from renowned international experts.

Download or read book Properties of Ionic Liquids and Ionic Liquid Mixtures written by Gary Annat and published by . This book was released on 2012 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: While much research into the field of ionic liquids has described applications for which these new and facile materials can be used, the origins of the desirable physical properties (i.e. high ionic conductivity, large electrochemical windows, high thermal stability, etc.), remains subject to empirical understanding and guess-work. The investigation of new salts from the> 1010 possibilities can be cumbersome as time is invested in either a wide range of promising materials that may yield limited success, or through systematic testing of whole families of ionic liquids to find the best performing material. Developing an understanding of the role different ions and functional groups play in the bulk physical properties of an ionic liquid is crucial in guiding future research to uncover modem materials for advanced practical applications. This work first analyses the physical properties of many different ionic liquids to gain insight into the liquid state of pure ionic liquids. Viscosity, ionic conductivity and density data are used to construct Walden Plots, to understand the freedom of movement of ions in the electrolyte, based on the Walden rule that states that the product of molar conductivity and viscosity is constant. It is proposed in this work that the observed deviation from this relationship is influenced by the size of the ions. Based on estimates of ion size using ab initio calculations, new deviations in molar conductivity in the Walden Plot (~W) are determined. Furthermore, using the Nernst-Einstein equation, ionicity values are determined from diffusion NMR analysis. The pure state IS also probed in detail for the ionic liquid trihexyltetradecylphosphonim chloride ([P6,6,6,14](Cl]) using wide angle X-ray scattering coupled with molecular dynamics simulations. Nanometer sized domains are observed in the liquid state, which is correlated by the computer simulations. These domains alternate between polar and non-polar, reflecting aggregation of the charged ions and aggregation of the uncharged alkyl chains on the phosphonium cation. While there are many new ionic liquids to explore, another avenue of research that is beginning to bloom is the study of mixtures of ionic liquids. The most obvious starting point is perhaps the study of ionic liquids combined with molecular solvents, as these latter materials have well documented and accurately measured properties. However, some of the properties that are so heavily sought after in ionic liquids are sacrificed in such mixtures. In contrast, ionic liquids mixed with other ionic liquids offer the possibility of improvement of undesirable properties without the loss of advantageous properties such as negligible volatility. As there is an overwhelmingly large range of ionic liquid in ionic liquid possible combinations, though, a guided and well constructed approach is required to make significant headway in the field. This work presents the study of a group of ionic liquids where the differences in constituent ions are chosen to yield significant information on how different ions interact, while the number of differences is kept to a minimum to avoid too many competing factors. The concept of "simple" mixing, in terms of the properties of ionic liquid mixtures, is clarified first in order to identify any unusual behaviour. Thus, equations for predicting viscosities in mixtures are confirmed, and analogous equations are used to describe molar conductivities. The greatest deviation from simple mixing is observed in mixtures of the N-methyl-N-propylpyrrolidinium ([C3mpyrt]+) cation and the large [P6,6,6,14]+ cation, used with the bis(trifluoromethylsulfonyl)amide ([NTf2]*) anion. These mixtures exhibit an immiscibility window, a lack of crystallisation in single phase mixtures, a large excess molar volume and significant departure from the expected viscosity. It is conjectured that the physical properties of the miscible composition in this mixture is the result of alkyl-rich domains in the liquid state, and that when the composition of [C3mpyr][NTf2] is in the majority these domains cannot stay in solution and force the ionic liquids to separate. In order to accurately perform NMR diffusion analyses of the ionic liquid binary mixtures, the exact procedure for the NMR diffusion experiments needed to be explored and clarified. It is observed that the standard pulse sequence traditionally used for diffusion experiments, the Hahn-Echo pulse sequence, yields anomalous results in high viscosity ionic liquids. As only the most fluid of ionic liquids give consistent results with this standard procedure a different pulse sequence is required. The stimulated echo sequence is shown to have no viscosity dependence and is therefore recommended for PFG-NMR studies on ionic liquids. Finally, mixtures of ionic liquids and molecular solvents will produce materials that are useful in some applications, and this work presents a study comparing analysis based on transport properties (Le. the Walden plot) against studies of the vapour pressure (Le. osmotic coefficient and activities). It is shown that both techniques give evidence of ion aggregation at low concentrations, but deviate from one another above -0.3 mole fraction ionic liquid. This is attributed to breakdown of the validity of osmotic coefficient measurements at high salt concentrations. An effect of solvent polarity on ion aggregation is also observed. This work gives significant advances in the probing of the state of ions within an ionic liquid, and gives insights into how ions interact with each other, other ionic liquids and molecular solvents. The findings here can serve as a basis for developing new ionic liquids, as well as direct investigations for new ionic liquid mixtures.

Download or read book Commercial Applications of Ionic Liquids written by Mark B. Shiflett and published by Springer. This book was released on 2020-02-14 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an overview of the current and emerging industrial applications of ionic liquids, covering the core processes, the practical implementation and technical challenges involved, and exploring potential future directions for research and development. The introductory chapter describes the unique physical and chemical properties of ionic liquids, and illustrates the vast potential for application of these materials across the industrial landscape. Following this, individual chapters written by leading figures from industry and academia address specific processes and products, such as the development of a new chloroaluminate ionic liquid as an alkylation catalyst and a new class of capillary gas chromatography (GC) columns with stationary phases based on ionic liquids. Over the past twenty years, ionic liquids have moved from being considered as mere academic curiosities to having genuine applications in fields as wide-ranging as biotechnology, biorefineries, catalysis, pharmaceuticals, renewable fuels, and sustainable energy. This book highlights several commercial products and processes that use or will soon be using ionic liquids.

Download or read book Structures and Interactions of Ionic Liquids written by Suojiang Zhang and published by Springer. This book was released on 2013-12-20 with total page 201 pages. Available in PDF, EPUB and Kindle. Book excerpt: Structures, Bonding and Hydrogen Bonds, by Kun Dong, Qian Wang, Xingmei Lu, Suojiang Zhang Aggregation in System of Ionic Liquids, by Jianji Wang, Huiyong Wang Dissolution of Biomass Using Ionic Liquids, by Hui Wang, Gabriela Gurau, Robin D. Rogers Effect of the Structures of Ionic Liquids on Their Physical-Chemical Properties, by Yu-Feng Hu, Xiao-Ming Peng Microstructure study of Ionic liquids by spectroscopy, by Haoran Li Structures and Thermodynamic Properties of Ionic Liquids, by Tiancheng Mu, Buxing Han

Download or read book Ionic Liquids written by Rasmus Fehrmann and published by Walter de Gruyter GmbH & Co KG. This book was released on 2019-05-20 with total page 175 pages. Available in PDF, EPUB and Kindle. Book excerpt: The current book brings together the latest developments in the area of ionic liquids, including synthesis, purity control, toxicity, and scaling-up technologies. In addition, the authors explore the applications of ionic liquids in organic synthesis and catalysis, separation techniques and nanomaterials engineering. Written by key experts in the field, this book is an invaluable material for organic and green chemists in academia and industry.

Download or read book Developing a Simulation Framework for Modeling Biomolecules in Ionic Liquids written by Vance W. Jaeger and published by . This book was released on 2015 with total page 169 pages. Available in PDF, EPUB and Kindle. Book excerpt: First, we describe the development of a protocol to quickly parameterize and validate ionic liquid force fields. Simulations that use these force fields are shown to accurately predict several thermopysical properties of ionic liquids. When compared to other solvent force fields, our force fields perform similarly well or better than many commonly used models for the prediction of solvent properties. Second, simulations containing enzymes solvated in ionic liquids and water are discussed. The mixture of ionic liquids and proteins is of interest because non-native solvents have been shown to affect the function of enzymes in both positive and negative ways. Yet, there is an incomplete understanding of the reasons why ionic liquids have such effects on proteins. The studies presented in this document focus on several different ionic liquid-enzyme systems and the ways in which the solvent affects the structure and dynamics of the solute. We also employ enhanced sampling techniques such as metadynamics to extend our understanding of the thermodynamics of ionic liquid-protein interactions. Third, we study systems that involve the self-assembly of biomolecules in ion-rich environments. One group of interesting peptides are the leucine-lysine (LK) peptides. LK peptides vary in secondary structure depending on the periodicity of their sequences, and often they have clearly separated hydrophobic and charged sides. LK peptides are known to precipitate silica bionanoparticles from silicic acid solutions. Our simulations probe the structures of LK peptide aggregates and the formation of silicic acid structures at ordered LK peptide interfaces. In addition to LK peptides, we also study the formation of metal ion-surfactant complexes in organic solvents. The morphology of these complexes can be predicted using molecular dynamics, and our simulation results compare well with experimental data. Altogether, our simulations demonstrate that molecular dynamics simulations of biomolecules in the presence of ionic liquids and other complex ions is a viable tool to understand solvent-solute interactions and that the results of such simulations compare well to available experimental data. We believe that the methods we have developed in this dissertation can be extended to study almost any commonly available solvent with almost any biomolecule.