NRTML (Nested Relational Tensor Markup Language)
RT (Relational Tensor)
<RT system="WaterAndASolute">
<Spheres>
<Sphere name="Atomic" attributes="AtomicNumber AtomicMass ElectronConfiguration" />
<Sphere name="Molecular" attributes="BondType BondStrength BondAngle BondDistance" />
<Sphere name="Intermolecular" attributes="BondType Strength Distance" />
<Sphere name="Phase" attributes="State Temperature Pressure Density OrderParameter" />
<Sphere name="Solvent" attributes="Polarity DielectricConstant" />
<Sphere name="Solute" attributes="Formula Charge" />
<Sphere name="Solution" attributes="Concentration Temperature pH" />
</Spheres>
<Entities>
<Entity id="H1" type="Hydrogen" AtomicNumber="1" AtomicMass="1.008" ElectronConfiguration="1s1" />
<Entity id="H2" type="Hydrogen" AtomicNumber="1" AtomicMass="1.008" ElectronConfiguration="1s1" />
<Entity id="O1" type="Oxygen" AtomicNumber="8" AtomicMass="15.999" ElectronConfiguration="[He] 2s2 2p4" />
<Entity id="Na1" type="Sodium" AtomicNumber="11" AtomicMass="22.990" ElectronConfiguration="[Ne] 3s1" />
<Entity id="Cl1" type="Chlorine" AtomicNumber="17" AtomicMass="35.453" ElectronConfiguration="[Ne] 3s2 3p5" />
</Entities>
<NRT name="WaterMolecule_1">
<Entities>
<Entity ref="H1" />
<Entity ref="H2" />
<Entity ref="O1" />
</Entities>
<Relations>
<Relation source="H1" target="O1" type="CovalentBond" sphere="Molecular" strength="0.958" angle="104.5" distance="0.096" />
<Relation source="H2" target="O1" type="CovalentBond" sphere="Molecular" strength="0.958" angle="104.5" distance="0.096" />
</Relations>
</NRT>
<NRT name="SodiumChloride_1">
<Entities>
<Entity ref="Na1" />
<Entity ref="Cl1" />
</Entities>
<Relations>
<Relation source="Na1" target="Cl1" type="IonicBond" sphere="Molecular" strength="0.786" distance="0.282" />
</Relations>
</NRT>
<NRT name="Intermolecular_Interactions">
<Entities>
<Entity id="Molecule_1" type="WaterMolecule">
<NRT ref="WaterMolecule_1" />
</Entity>
<Entity id="Molecule_2" type="WaterMolecule">
<NRT ref="WaterMolecule_1" />
</Entity>
</Entities>
<Relations>
<Relation source="Molecule_1.H1" target="Molecule_2.O1" type="HydrogenBond" sphere="Intermolecular" StOr="0.2" DstOR="0.177" />
</Relations>
</NRT>
<NRT name="Phase_and_State">
<Entities>
<Entity id="Ice" type="Solid">
<NRT ref="Intermolecular_Interactions">
<Relations>
<Relation source="Molecule_1.H1" target="Molecule_2.O1" type="HydrogenBond" sphere="Intermolecular" StOr="0.8" DstOR="0.175" />
</Relations>
</NRT>
<Attributes>
<Attribute name="Density" value="0.917" />
<Attribute name="OrderParameter" value="0.98" />
</Attributes>
</Entity>
<Entity id="Water" type="Liquid">
<NRT ref="Intermolecular_Interactions">
<Relations>
<Relation source="Molecule_1.H1" target="Molecule_2.O1" type="HydrogenBond" sphere="Intermolecular" StOr="0.4" DstOR="0.180" />
</Relations>
</NRT>
<Attributes>
<Attribute name="Density" value="1.0" />
<Attribute name="OrderParameter" value="0.5" />
</Attributes>
</Entity>
<Entity id="Vapor" type="Gas">
<NRT ref="Intermolecular_Interactions">
<Relations>
<Relation source="Molecule_1.H1" target="Molecule_2.O1" type="HydrogenBond" sphere="Intermolecular" StOr="0.01" DstOR="0.3" />
</Relations>
</NRT>
<Attributes>
<Attribute name="Density" value="0.0006" />
<Attribute name="OrderParameter" value="0.05" />
</Attributes>
</Entity>
</Entities>
</NRT>
<NRT name="Solvent_Interactions">
<Entities>
<Entity ref="Water" />
<Entity ref="SodiumChloride_1" />
</Entities>
<Relations>
<Relation source="Water" target="SodiumChloride_1" type="Dissolution" sphere="Solvent">
<Attributes>
<Attribute name="Solubility" value="359" />
<Attribute name="Temperature" value="25°C" />
<Attribute name="Pressure" value="1 atm" />
</Attributes>
</Relation>
</Entities>
</NRT>
<NRT name="Environmental_Interactions">
<Entities>
<Entity ref="Phase_and_State" />
<Entity ref="Solvent_Interactions" />
<Entity id="Environment" type="ExternalFactors">
<Attributes>
<Attribute name="Temperature" value="25°C" />
<Attribute name="Pressure" value="1 atm" />
</Attributes>
</Entity>
</Entities>
<Relations>
<Relation source="Environment" target="Phase_and_State" type="ImR">
<SubRelations>
<Relation source="Temperature" target="State" type="ImR">
<Threshold value="0°C" transition="Melting/Freezing" />
<Threshold value="100°C" transition="Vaporization/Condensation" />
</Relation>
<Relation source="Pressure" target="State" type="ImR">
<Threshold value="0.006 atm" transition="Sublimation/Deposition" />
<Attribute name="BoilingPointModifier" value="-0.037" />
<Attribute name="MeltingPointModifier" value="0.0072" />
</Relation>
</SubRelations>
</Relation>
<Relation source="Environment" target="Solvent_Interactions" type="ImR" />
</Relations>
</NRT>
</RT>
Think of it like a Super-Detailed Interactive Map:
Imagine you're trying to understand a complex system, like the way water behaves. NRTML is used to help you do this. It's not a flat map, but more like a multi-layered, interactive model where you can zoom in and out to see different levels of detail.
The Key Parts:
Entities: These are the basic building blocks of your system. In this case, we're starting with hydrogen (H) and oxygen (O) atoms.
Spheres: Think of these as different categories of information you want to track.
- Atomic: The basic properties of the atoms themselves.
- Molecular: How the atoms connect to form molecules.
- Intermolecular: How different molecules interact with each other.
- Phase: The overall state of the water (ice, liquid, gas) and the conditions affecting it (temperature, pressure).
- Solvent: Properties that make water a good solvent.
- Solute: The thing being dissolved (in this case, salt).
- Solution: The overall mix of water and what's dissolved in it.
Nested Relational Tensors (NRTs): These are like mini-maps within the big map. Each NRT focuses on a specific part of the system:
- WaterMolecule_1: This shows how the hydrogen and oxygen atoms are connected to form a single water molecule.
- SodiumChloride_1: This shows how the sodium and chlorine atoms are connected to form salt.
- Intermolecular_Interactions: This shows how different water molecules stick together.
- Phase_and_State: This shows how the water changes between ice, liquid, and gas, and what influences those changes.
- Solvent_Interactions: This shows how water interacts with salt and how temperature and pressure affect that.
- Environmental_Interactions: This shows how the temperature and pressure around the water affect both the water itself and how it dissolves salt.
Relations: These are the connections between the dots on the map. Each relation has a type (like "covalent bond" or "hydrogen bond") and other details like strength and distance.
Attributes: These are additional pieces of information about the entities or the relations. For example, the temperature of the water is an attribute.
How It All Works:
This NRTML model helps us understand how water behaves in different situations.
- Molecular Level: It shows how water molecules are formed and held together.
- Intermolecular Level: It shows how water molecules interact with each other, and how those interactions change depending on whether the water is ice, liquid, or gas.
- Solvent Level: It shows how water dissolves salt and how temperature and pressure affect that process.
- Environmental Level: It shows how changes in temperature and pressure can change the water's state (ice, liquid, or gas) and also affect how well it dissolves salt.
Why It's Useful:
- Understanding: It helps us see how different aspects of the water system are connected and influence each other.
- Prediction: By changing the values in the model (like temperature or pressure), we can predict how the water will behave.
- Explanation: If we see something happening in real life (like ice melting), the model can help explain why it's happening based on the relationships it represents.
Key Points:
- This NRTML model is a simplified version, but it shows how we can use this language to represent complex systems.
- The model can be made more complex by adding more entities, relations, and spheres to capture more details.
- This framework is not just for water. It can be used to model all sorts of systems, from social networks to ecological interactions and beyond.