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.

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.

Chaired by K Wüthrich (Nobel Laureate in Chemistry, 2002) and co-chaired by B Weckhuysen, this by-invitation-only conference has gathered 39 participants — who are leaders in the field of computational modeling and its applications in Chemistry, Material Sciences and Biology. Highlights of the Conference Proceedings are short, prepared statements by all the participants and the records of lively discussions on the current and future perspectives in the field of computational modeling, from chemistry to materials to biology.

The book presents select proceedings of Global meet on ‘Computational Modelling and Simulation, Recent Innovations, Challenges and Perspectives, 2020. This book covers leading-edge technologies from different domains such as computation in optimization and control, multiscale and multiphysics modeling and computation analysis, environmental modeling, modeling approaches to enterprise systems and services, finite element analysis, dependability and security, high-performance computation/cloud computing applications, computational biology and chemistry and computational mechanics. The primary goal of this book is to strengthen pre-eminence in computational modeling and simulation by catalyzing the transformative use of innovative developments in a wide range of disciplines to achieve lasting societal impact. The book discusses on how to perform simulation of large complex dynamic systems in an efficient manner using advanced computational analysis. The inter-disciplinary nature of the book would be a valuable reference for academicians and research scientists, industrialists interested in modelling and simulation driven by computational technology.