Effects of Na/K-Cl Salts on Hydrolysis of Aluminosilicate Glass Using Ab Initio Molecular Dynamics.

The structural and chemical modifications on the surface of pure and alkali-doped aluminosilicate (AS) glasses due to hydrolysis are investigated using ab initio molecular dynamics. The effects of water on the glass network are fully elucidated by analyzing the short- and intermediate-range structural orders embedded in the pair distribution function, bond length and angle distribution, coordination number, and interatomic bonding. A novel concept of total bond order is used to quantify and compare the strength of bonds in hydrated and unhydrated glasses.

The effect of biochar and acid activated biochar on ammonia emissions during manure storage.

Animal manure contains valuable plant nutrients which need to be stored until field application. A significant proportion of slurry nitrogen is volatilized in the form of ammonia (NH) during storage. This impacts human health, biodiversity, air and water quality and thus urgent action is needed to reduce NH emissions.

First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide Crystals.

Chalcogenide crystals have a wide range of applications, especially as thermoelectric materials for energy conversion. Thermoelectric materials can be used to generate an electric current from a temperature gradient based on the Seebeck effect and based on the Peltier effect, and they can be used in cooling applications. Using first-principles calculations and semiclassical Boltzmann theory, we have computed the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor, and figure of merit of 30 chalcogenide crystals.

Interactive effects of straw management, tillage, and a cover crop on nitrous oxide emissions and nitrate leaching from a sandy loam soil.

Minimum tillage, residue recycling and the use of cover crops are key elements of conservation agriculture that play important roles in soil carbon (C) and nitrogen (N) dynamics. This study determined the long-term effects of tillage practice (conventional ploughing vs. direct seeding), straw management (retained vs.

Long-term variability in NO emissions and emission factors for corn and soybeans induced by weather and management at a cold climate site.

Nitrous oxide (NO) emissions are highly variable in space and time due to the complex interplay between soil, management practices and weather conditions. Micrometeorological techniques integrate emissions over large areas at high temporal resolution. This allows identification of causes of intra- and inter-annual variability of NO emissions and development of robust emission factors (EF).

Solvent Effect on the Structure and Properties of RGD Peptide (1FUV) at Body Temperature (310 K) Using Ab Initio Molecular Dynamics.

The structure and properties of the arginine-glycine-aspartate (RGD) sequence of the 1FUV peptide at 0 K and body temperature (310 K) are systematically investigated in a dry and aqueous environment using more accurate ab initio molecular dynamics and density functional theory calculations. The fundamental properties, such as electronic structure, interatomic bonding, partial charge distribution, and dielectric response function at 0 and 310 K are analyzed, comparing them in dry and solvated models. These accurate microscopic parameters determined from highly reliable quantum mechanical calculations are useful to define the range and strength of complex molecular interactions occurring between the RGD peptide and the integrin receptor.

Temperature-Dependent Properties of Molten LiBeF Salt Using Molecular Dynamics.

Molten lithium tetrafluoroberyllate (LiBeF) salt, also known as FLiBe, with a 2:1 mixture of LiF and BeF is being proposed as a coolant and solvent in advanced nuclear reactor designs, such as the molten salt reactor or the fluoride salt cooled high-temperature reactor. We present the results on the structure and properties of FLiBe over a wide range of temperatures, 0-2000 K, from high-throughput molecular dynamics simulation using a supercell model of 504 atoms. The variations in the local structures of solid and liquid FLiBe with temperature are discussed in terms of a pair distribution function, coordination number, and bond angle distribution.

Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations.

Chalcogenide semiconductors and glasses have many applications in the civil and military fields, especially in relation to their electronic, optical and mechanical properties for energy conversion and in enviormental materials. However, they are much less systemically studied and their fundamental physical properties for a large class chalcogenide semiconductors are rather scattered and incomplete. Here, we present a detailed study using well defined first-principles calculations on the electronic structure, interatomic bonding, optical, and mechanical properties for 99 bulk chalcogenides including thirteen of these crytals which have never been calculated.

Ab Initio Study of Hydrolysis Effects in Single and Ion-Exchanged Alkali Aluminosilicate Glasses.

Hydrolysis in alkali-doped aluminosilicate glasses is one of the most complicated mechanisms in glass science. There remain many fundamental and unresolved issues with implications on their potential applications. Herein, we address this challenge by carrying out detailed calculations on the structure and properties of both anhydrate (dry) and hydrated alkali aluminosilicate glasses on carefully constructed models.

Nitrate leaching and nitrous oxide emissions from maize after grass-clover on a coarse sandy soil: Mitigation potentials of 3,4-dimethylpyrazole phosphate (DMPP).

Cropping of maize (Zea mays L.) on sandy soil in wet climates involves a significant risk for nitrogen (N) losses, since nitrate added in fertilizers or produced from residues and manure may be lost outside the period with active crop N uptake. This one-year lysimeter experiment investigated the potential of Vizura®, a formulation for liquid manure (slurry) with the nitrification inhibitor 3,4-dimethylpyrazole phosphate (DMPP), to mitigate nitrous oxide (NO) emissions and nitrate (NO) leaching from a coarse sandy soil cropped with maize.

Interfacial Interaction between Suolunite Crystal and Silica Binding Peptide for Novel Bioinspired Cement.

Cement and concrete have been important construction materials throughout human history. There is an urgent need to explore novel and untraditional cementitious materials to enhance the durability of building materials and structures in response to increased infrastructure demand worldwide. We report an exploratory study on a biocomposite cement based on a large-scale computational study using density functional theory.

Ab Initio Modeling of Structure and Properties of Single and Mixed Alkali Silicate Glasses.

A density functional theory (DFT)-based ab initio molecular dynamics (AIMD) has been applied to simulate models of single and mixed alkali silicate glasses with two different molar concentrations of alkali oxides. The structural environments and spatial distributions of alkali ions in the 10 simulated models with 20% and 30% of Li, Na, K and equal proportions of Li-Na and Na-K are studied in detail for subtle variations among the models. Quantum mechanical calculations of electronic structures, interatomic bonding, and mechanical and optical properties are carried out for each of the models, and the results are compared with available experimental observation and other simulations.

Dietary Nitrate for Methane Mitigation Leads to Nitrous Oxide Emissions from Dairy Cows.

Nitrate supplements to cattle diets can reduce enteric CH emissions. However, if NO metabolism stimulates NO emissions, the effectiveness of dietary NO for CH mitigation will be reduced. We quantified NO emissions as part of a dairy cow feeding experiment in which urea was substituted in nearly iso-N diets with 0, 5, 14 or 21 g NO kg dry matter (DM).