KSP Research Archive.
Internal monographs, material synthesis specifications, and geometric proofs derived from the KSP Core validation layer.
*Ab Initio* Design and Non-Equilibrium Synthesis of a Scandium-Bismuth-Sulfide Metamaterial for Advanced Airborne Radionuclide Fixation
The remediation of environments contaminated by catastrophic nuclear incidents is heavily complicated by the continual resuspension of highly radioactive dust particulates containing isotopes such as Pu-239, Am-241, Cs-137, and Sr-90. Traditional polymeric fixatives are susceptible to rapid degra...
Ab Initio Design and Mechanistic Analysis of B0.57Cl0.23Hf0.20: A Lead-Free Ultra-High Response Piezoelectric Material
Abstract The discovery and optimization of lead-free piezoelectric materials is a critical challenge in modern condensed matter physics and materials science. Through comprehensive first-principles computational screening and density functional theory (DFT) thermodynamic optimizations, we rep...
Ab Initio Design and Non-Equilibrium Synthesis of Nanoporous 3D Boron ($np$-B$_{1.00}$) for Direct Soil-Based CO$_2$ Mineralization and Agronomic Enhancement
The mitigation of atmospheric carbon dioxide (CO$_2$) via direct capture and conversion into stable mineral phases represents a critical challenge in materials science. While conventional sorbents rely on complex multimetallic or organic frameworks, we report the computational discovery, thermody...
Ab Initio Design and Non-Equilibrium Synthesis of Superparamagnetic Amorphous Ni_{0.70}V_{0.17}B_{0.13} Nanoparticles for Advanced Ferrofluidic Applications
The development of high-performance superparamagnetic fluids is often constrained by the fundamental magnetic saturation limits of traditional iron oxide (Fe$_3$O$_4$) nanoparticles. Through extensive multi-dimensional computational materials science and ab initio thermodynamic optimization, we p...
Ab Initio Design and Non-Equilibrium Synthesis of a Highly Soluble Antimony-Sulfur-Copper Alloy ($S_{0.67}Sb_{0.31}Cu_{0.02}$) for Enhanced Ocean Alkalinization and Marine Carbon Dioxide Sequestration
The rapid escalation of atmospheric carbon dioxide (CO₂) necessitates the development of scalable, high-efficiency carbon sinks. Ocean alkalinization has emerged as a promising gigaton-scale pathway, yet the kinetic limitations of traditional mineral dissolution restrict its practical deployment....
Ab Initio Design and Non-Equilibrium Synthesis of a Self-Healing Chalcogenide-Metalloid Matrix (Pb_{0.35}Pd_{0.28}S_{0.27}Au_{0.10}) for High-Flux Radiation Shielding
In this study, we present the theoretical discovery, computational validation, and proposed synthesis of a novel multi-component alloy, Pb_{0.35}Pd_{0.28}S_{0.27}Au_{0.10} (hereafter referred to as PPS-Au). Driven by advanced density functional theory (DFT) and thermodynamic cluster-expansion mod...
Ab Initio Design and Non-Equilibrium Synthesis of a Transient, Resorbable B$_{0.40}$F$_{0.32}$Ni$_{0.28}$ Semiconductor for Gastrointestinal Biosensing
The rapid evolution of transient electronics necessitates the development of bioresorbable semiconductors with carefully tuned dissolution kinetics and robust charge transport characteristics. In this work, we report the theoretical prediction, computational validation, and synthesis pathway of a...
Ab Initio Design and Synthesis of Ultralight Monolithic Boron Aerogels for Extreme High-Temperature Thermal Insulation
The development of ultralight, high-temperature thermal insulators is a significant challenge in materials science, primarily due to the thermal degradation of conventional silica and polymer-based aerogels at temperatures exceeding 600°C. Through multi-dimensional computational materials science...
Ab Initio Design and Synthesis of a Nanostructured Pd-Re-W Alloy with High-Density Interstitial Hydrogen for Prompt Nuclear Flash Attenuation
Abstract The rapid attenuation of prompt gamma radiation and the moderation of fast neutrons resulting from an airburst nuclear event pose extreme challenges in shielding materials design. Traditional approaches rely on macro-scale multilayer composites of high-Z materials and hydrogenous pol...
Ab Initio Design and Thermodynamic Optimization of B_{0.62}Cl_{0.29}Br_{0.09}: A Novel Actinide Precipitation Matrix for Groundwater Remediation
title: "Ab Initio Design and Thermodynamic Optimization of B_{0.62}Cl_{0.29}Br_{0.09}: A Novel Actinide Precipitation Matrix for Groundwater Remediation" author: "Mikhail Kostan" date: "2026-08-21"
Ab Initio Design and Thermodynamic Optimization of Se_{0.45}Hf_{0.35}Bi_{0.20} for Ultra-High Efficiency Thermoelectric Conversion
Recent advances in computational materials science have enabled the accelerated discovery of next-generation thermoelectric materials. In this monograph, we present the theoretical prediction, rigorous ab initio thermodynamic optimization, and proposed synthesis pathway for a novel ultra-thermoel...
Ab Initio Design and Thermodynamic Optimization of a Cadmium-Free B₀.₄₄Si₀.₂₅F₀.₂₁Hf₀.₁₀ Core-Shell Quantum Dot System: High-Yield Tunable Emission and Defect Passivation
Author: Mikhail Kostan
Keywords: Quantum Dots, Density Functional Theory, Surface Passivation, Exciton Confinement, High-k Dielectrics, Core-Shell Nanostructures
Ab Initio Design and Thermodynamic Optimization of a Fluorochlorinated Boron Network ($B_{0.56}F_{0.42}Cl_{0.02}$) for Direct Air Capture of Ambient $CO_2$
Abstract The mitigation of atmospheric carbon dioxide via Direct Air Capture (DAC) necessitates the development of sorbent materials that combine high kinetic basicity with low thermodynamic regeneration penalties. In this monograph, we present the theoretical discovery, density functional th...
Ab Initio Design and Thermodynamic Optimization of a Quaternary Halide-Intermetallic Hydride, Cl₀.₃₅Tl₀.₃₄Pd₀.₂₆Bi₀.₀₅, for Ultra-High-Capacity Reversible Hydrogen Storage
Abstract The quest for a highly reversible, high-capacity solid-state hydrogen storage medium has long been hindered by the thermodynamic trade-off between gravimetric capacity and the enthalpy of desorption. Current leading materials, such as MgH₂ and LaNi₅, exhibit either prohibitive desorp...
Ab Initio Design and Thermodynamic Optimization of a Sulfur-Boron-Zirconium Super-Chelating Framework for the Selective Sequestration of Radionuclides
Abstract The remediation of groundwater contaminated by fission products, particularly $^{137}$Cs and $^{90}$Sr, remains one of the most pressing challenges in post-accident nuclear environmental management. Conventional ion-exchange resins and zeolites exhibit severe degradation under high-f...
Ab Initio Design and Thermodynamic Optimization of the Pd0.35Rh0.30B0.25Ti0.10 Quaternary Alloy: A Quantum Self-Healing Metamaterial
Abstract The development of autonomously self-healing metallic systems operating at ambient or extreme conditions remains a profound challenge in materials science. Herein, we report the theoretical discovery and computational validation of a novel quaternary alloy, Pd0.35Rh0.30B0.25Ti0.10, w...
Ab Initio Design and Thermodynamic Stabilization of Cu$_{0.83}$B$_{0.17}$: A Room-Temperature Cuprate-Boride Superconductor
Abstract The realization of room-temperature superconductivity at ambient or near-ambient pressures remains one of the preeminent challenges in modern condensed matter physics. In this monograph, we present the ab initio computational discovery and theoretical characterization of a novel cupr...
Accelerated Mineral Carbonation via Thio-Nickel Boride (S0.67Ni0.19B0.13): A Novel Approach to Permanent CO₂ Sequestration
The imperative for rapid, permanent carbon dioxide (CO₂) sequestration has driven the exploration of novel mineral carbonation agents beyond traditional alkaline earth oxides. In this monograph, we introduce a highly optimized, computationally designed metastable phase, S0.67Ni0.19B0.13, which de...
Defect-Engineered Amorphous Boron-Fluoride (B_{0.87}F_{0.13}) Nanocoatings: A Visible-Light Driven Photocatalytic and Superhydrophobic Interface for Persistent Antibacterial Action
The rapid emergence of antimicrobial-resistant pathogens and the persistent challenge of surface-mediated disease transmission necessitate the development of passive, self-cleaning surfaces capable of continuous bactericidal action. Current commercial standards, such as anatase TiO₂, are signific...
Electrochemical CO₂ Reduction to Multi-Carbon Fuels: Discovery and Optimization of the Non-Equilibrium Ni₀.₈₉Cu₀.₀₆B₀.₀₅ Ternary Alloy
Abstract The electrochemical reduction of carbon dioxide (CO₂RR) to high-value multi-carbon (C₂+) products, such as ethanol and methanol, holds immense potential for closing the anthropogenic carbon cycle. In this monograph, we report the theoretical discovery and computational design of a hi...
Hyper-Resilient Boron-Rich Phononic Metamaterial $B_{0.87}Pd_{0.07}Br_{0.06}$: Design, Ab Initio Thermodynamic Optimization, and Extreme Kinetic Energy Dissipation
Author: Dr. Mikhail Kostan
Photocatalytic Cleavage of CO₂ into Carbon and Oxygen via Non-Equilibrium B₀.₉₀Br₀.₁₀: A Computational and Thermodynamic Synthesis
The imperative to close the anthropogenic carbon cycle necessitates the development of advanced photocatalysts capable of directly reducing carbon dioxide (CO₂) to stable, non-gaseous products. In this monograph, we report the theoretical discovery and computational verification of a novel stoich...
Room-Temperature Electrochemical Reduction of CO₂ to Liquid Alcohols via Stoichiometrically Tuned Ni₀.₈₉Cu₀.₀₆B₀.₀₅ Catalysts
Abstract The electrochemical reduction of carbon dioxide (CO₂RR) to higher-value multi-carbon (C₂+) products, including ethanol and methanol, provides a pathway toward a sustainable carbon cycle. Controlling product selectivity and minimizing overpotentials at room temperature remain persiste...
The "Immortal Anode": Ab Initio Design and Thermodynamic Stabilization of the W$_{0.68}$Si$_{0.27}$B$_{0.05}$ High-Entropy Refractory Phase
Abstract The development of ultra-robust anode materials capable of withstanding extreme current densities and thermal loads without suffering from electromigration or morphological degradation remains a paramount challenge in advanced semiconductor and power electronics. In this monograph, w...
Theoretical Design and Ab Initio Thermodynamic Optimization of S$_{0.55}$B$_{0.30}$Zr$_{0.15}$: A Novel Super-Chelating Framework for Selective Cs$^+$ and Sr$^{2+}$ Sequestration
The remediation of groundwater contaminated with anthropogenic radioisotopes, specifically $^{137}$Cs and $^{90}$Sr, remains a critical challenge in post-nuclear disaster management. Herein, we present the ab initio design and thermodynamic optimization of a novel ternary chalcogenide-boride fram...
Theoretical Design and Ab Initio Validation of a Chalcogenide-Boride Glass Network (Se$_{0.48}$B$_{0.46}$Zr$_{0.06}$) for Extreme Corium Vitrification
Abstract The stabilization and vitrification of highly radioactive corium—such as the "Elephant's Foot" formed during the Chernobyl disaster—remains one of the most formidable challenges in nuclear materials science. We present the computational discovery and theoretical characterization of a...
Thermodynamic and Ab Initio Justification of B_{0.753}Se_{0.142}Br_{0.104} as an Advanced High-Temperature Regenerable Sorbent for Carbon Capture
Abstract The development of thermally robust, high-capacity solid-state sorbents for CO₂ looping (capture at 400 °C, desorption at 900 °C) represents a critical challenge in carbon mitigation technologies. We present a novel, non-equilibrium quaternary-like phase, B_{0.753}Se_{0.142}Br_{0.104...
Thermodynamic and Electronic Principles of Bi$_{0.36}$B$_{0.32}$S$_{0.29}$Tl$_{0.03}$ as an Autonomous Hydration-Driven Sealant for Geological Repositories
Abstract The integrity of deep geological repositories (DGRs) for high-level nuclear waste depends on engineered barriers capable of isolating radionuclides under conditions of continuous irradiation, thermal decay heat (90-150°C), and potential groundwater ingress. In this work, we detail th...
Thermodynamic and Kinetic Optimization of B$_{0.75}$Br$_{0.15}$Se$_{0.10}$ for Enhanced CO$_{2}$ Sequestration in Cementitious Matrices: A Non-Equilibrium Ab Initio Approach
The imperative to decarbonize the construction industry has driven the search for advanced materials capable of active CO${2}$ mineralization during the curing phase of concrete. In this monograph, we report the discovery and theoretical validation of a metastable ternary phase, B${0.75}$Br$_{0...
Ultra-Broadband Optical Absorption in Non-Equilibrium Boron-Germanium-Vanadium Glasses: The B0.51Ge0.42V0.06 System
Abstract The pursuit of near-perfect, pan-spectral optical absorbers is a critical frontier in energy harvesting and stealth technology. In this monograph, we present a theoretical and computational framework detailing the discovery of a novel ternary amorphous glass, designated as B₀.₅₁Ge₀.₄...