Future Directions and Outlook

In this contribution, first a number of fundamental concepts that are central to interface capturing are presented, including definitions of level set functions and unit normal and curvature at an interface. This is followed by consideration of kinematic and dynamic boundary conditions at a sharp interface separating two immiscible fluids and various ways of incorporating those conditions into a continuum, whole-domain formulation of the equations of motion. Next, the volume-of-fluid (VOE) and level set methods are presented, followed by a brief outlook on future directions of research and other interface capturing/tracking methods such as the diffuse interface model and front tracking. 

This chapter focuses on the application of solid-state NMR techniques for the characterization of oxidation catalysts. Initially, a brief introduction to these techniques is provided (Section 5.2), within which methods suitable for the study of both bulk structure (Section 5.2.1) and surface characteristics (Section 5.2.2), are described. Examples of the application of these techniques are then provided in Section 5.3, for bulk oxides, and Section 5.4, for surface properties. Finally, Section 5.5 provides an outlook as to future directions in this area. 

This review is organized ais follows. In Section 2, we describe the foundations of the method in its most wide-spread implementation, the one based on DPT, plane wave basis sets and pseudopotentials. In Section 3, we outline the different approaches to AIMD modeling of biological systems. This is followed by a summary of the applications that appeared so far (Section 4), with particular emphasis on enzymes (Section 5). Finally, in Section 6, we give an outlook on possible future directions for the investigation of enzymes and other fundamental claisses of biomolecules. 

Once the organization of PKS-mediated biosynthesis was recognized, researchers sought ways to take advantage of the PKS modularity in order to engineer PKSs capable of making new PKs. To date, the most successful strategies have included (1) domain substitution and modification, (2) module substitution, and (3) precursor-directed biosynthesis. Examples of each of these approaches will be presented as well as a brief discussion of the current limitations and future outlook. 

Today, catalysts that reach high volumetric current densities often exhibit only low stability while different, less active materials perform nearly stable, even over periods of weeks. Therefore, activity and stabihty wiU be discussed separately. The section Future Direction will give a final outlook regarding the commercial applicability of NNMC. 

In 1985, Car and Parrinello published a seminal article on an Unified approach for molecular dynamics and density functional theory Phys. Rev. Lett. 5S (1985) 2471). This paper established a basis for parameter-firee molecular dynamics simulations in which all the interactions are calculated on the fly via a first-principles quantum mechanical method. In the 15 years of its existence, the Car-Parrinello method has found widespread applications that expanded rapidly from physics to chemistry and, most recently, even into biology. In this article, the foundations of the method in its most common implementation, the one based on density functional theory, plane wave basis sets and pseudopotentials are described and extensions to the original scheme are outlined. The current power of Car-Parrinello simulations is illustrated by presenting selected case studies and possible future directions are sketched in the final outlook. 

We introduce safety contracts and the MBSA in section 2. In section 3, we explain how the MBSA is used to prove the correct implementation of a safety contract. We apply this procedure to an example in section 4 and finally conclude the work in section 5 with an outlook on improvements and future research directions. 

This chapter is divided into three migor parts. In the first part, synthesis of boron and boron-based nanomaterials will be discussed, with an emphasis on different aspects of methodologies currently being employed. The second section will describe the general properties of the different boron-based nanomaterials governed by their structural features with several important application fields, followed by the summary and a brief outlook on future research directions. 

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