The interaction of proteins with inorganic surfaces is fascinating from various points of view. As an application, it forms the essential working mechanism in systems like biosensors and surgical implants. As a theoretical problem, it describes a complex interface between hard and soft matter. In all cases, it is clear that theoretical knowledge of the mechanisms involved is needed to understand, predict, and optimize protein-surface interactions. Recent experimental advancements have enabled the research of direct inter- actions of peptide groups with metal surfaces, and, with that information as a reference, it becomes possible to investigate the theoretical basis of protein-metal interactions. One way to study this is via computer simulations. Computer simulations of either solids or biological systems are common, but simulating both systems com- bined introduces new problems, for which simulations at several levels of detail will be needed. Simulating the behavior of delocalized electrons in the metal will require quantum mechanical treatment, whereas biological systems are best described by classical statistical mechanics. Protein-metal systems form therefore a typical mod- eling problem for which so-called multiscale simulations are needed. In a multiscale modeling approach, simulations at the multiple scales of interest need to be con- nected in such a way that a consistent picture can be attained. This will be done in the current work by connecting calculations on the quantum and the atomistic level in a sequential, alternating, manner. As a start, the thermodynamic properties of hydration of benzene is studied via classical statistical mechanics approaches and computer simulations. Then, the interaction of water with gold and nickel [111]-surfaces is modeled by including quantum calculation data via a newly introduced multiscale procedure. As a next step, these two systems are combined and the multiscale procedure is extended to study benzene surface adsorp.

The objective of the present work is to develop a computational model to simulate liquid droplet impact and post-impact spread-recoil dynamics on a horizontal, flat, smooth, dry surface. The governing equations of continuity and momentum are solved to simulate the transient flow. Volume of Fluid (VOF) method is applied to capture continuously deforming gas-liquid interface. Simulations are carried out for pure water and aqueous solution of Sodium Dodecyl Sulphate (SDS) droplet impact on a hydrophobic (Teflon) surface. Simulations are carried out for Weber number 20 and 80 with impact velocities of 0.7 m/s and 1.4 m/s and droplet diameters of 2 mm and 3 mm, respectively. The results show increase in maximum spreading factor with increase in Weber number. Computational results predict advancing, recoiling and bouncing behavior of water droplets on the Teflon surface which agrees with the experimental observations available in literature. Aqueous solution of Sodium Dodecyl Sulphate (SDS) at twice the Critical Micelle Concentration (2xCMC) is used and its time and space dependent surface tension behavior is modeled. It is observed that dynamic surface tension plays a primary role in the modification of droplet spread-recoil process. The simulation results for surfactant solution show larger drop spread followed by weaker recoil and no rebound from the surface. These results are validated with experimental measurements reported in the literature. Non-isothermal impact conditions are investigated to study heat transfer phenomenon during droplet impact. The solid surface is maintained at 353°K and corresponding heat flux values and overall heat transfer rates for both pure water and surfactant solution drops are calculated. The results indicate that aqueous surfactant solution improves the liquid-solid wetting area and results in higher heat transfer compared to pure water droplet.

An important resource that puts the focus on understanding and handling of organic crystals in drug development Since a majority of pharmaceutical solid-state materials are organic crystals, their handling and processing are critical aspects of drug development. Pharmaceutical Crystals: Science and Engineering offers an introduction to and thorough coverage of organic crystals, and explores the essential role they play in drug development and manufacturing. Written contributions from leading researchers and practitioners in the field, this vital resource provides the fundamental knowledge and explains the connection between pharmaceutically relevant properties and the structure of a crystal. Comprehensive in scope, the text covers a range of topics including: crystallization, molecular interactions, polymorphism, analytical methods, processing, and chemical stability. The authors clearly show how to find solutions for pharmaceutical form selection and crystallization processes. Designed to be an accessible guide, this book represents a valuable resource for improving the drug development process of small drug molecules. This important text: Includes the most important aspects of solid-state organic chemistry and its role in drug development Offers solutions for pharmaceutical form selection and crystallization processes Contains a balance between the scientific fundamental and pharmaceutical applications Presents coverage of crystallography, molecular interactions, polymorphism, analytical methods, processing, and chemical stability Written for both practicing pharmaceutical scientists, engineers, and senior undergraduate and graduate students studying pharmaceutical solid-state materials, Pharmaceutical Crystals: Science and Engineering is a reference and textbook for understanding, producing, analyzing, and designing organic crystals which is an imperative skill to master for anyone working in the field.

The scope of this book is to identify and emphasize the successful link between computational materials modeling as a simulation and design tool and its synergistic application to experimental research and alloy development. The book provides a more balanced perspective of the role that computational modeling can play in every day research and development efforts. Each chapter describes one or more particular computational tool and how they are best used.

Due to their small size and their dependence on very fast phenomena, nanomaterials are ideal systems for computational modelling. This book provides an overview of various nanosystems classified by their dimensions: 0D (nanoparticles, QDs, etc.), 1D (nanowires, nanotubes), 2D (thin films, graphene, etc.), 3D (nanostructured bulk materials, devices). Fractal dimensions, such as nanoparticle agglomerates, percolating films and combinations of materials of different dimensionalities are also covered (e.g. epitaxial decoration of nanowires by nanoparticles, i.e. 0D+1D nanomaterials). For each class, the focus will be on growth, structure, and physical/chemical properties. The book presents a broad range of techniques, including density functional theory, molecular dynamics, non-equilibrium molecular dynamics, finite element modelling (FEM), numerical modelling and meso-scale modelling. The focus is on each method’s relevance and suitability for the study of materials and phenomena in the nanoscale. This book is an important resource for understanding the mechanisms behind basic properties of nanomaterials, and the major techniques for computational modelling of nanomaterials. Explores the major modelling techniques used for different classes of nanomaterial Assesses the best modelling technique to use for each different type of nanomaterials Discusses the challenges of using certain modelling techniques with specific nanomaterials