Update src/streamlit_app.py

src/streamlit_app.py

@@ -1,40 +1,238 @@
-import altair as alt
-import numpy as np
-import pandas as pd
 import streamlit as st
+import pandas as pd
+import math
+
+# 配置页面
+st.set_page_config(
+    page_title="溶剂分数转换器",
+    page_icon="🧪",
+    layout="wide"
+)
+
+# 页面标题
+st.title("🧪 溶剂摩尔分数与体积分数转换器")
+st.markdown("---")
+
+# 常见溶剂的摩尔质量和密度数据库
+SOLVENTS_DB = {
+    "水": {"M": 18.02, "density": 1.000},
+    "乙醇": {"M": 46.07, "density": 0.789},
+    "甲醇": {"M": 32.04, "density": 0.792},
+    "异丙醇": {"M": 60.10, "density": 0.786},
+    "丙酮": {"M": 58.08, "density": 0.784},
+    "乙酸乙酯": {"M": 88.11, "density": 0.902},
+    "甲苯": {"M": 92.14, "density": 0.867},
+    "二氯甲烷": {"M": 84.93, "density": 1.326},
+    "氯仿": {"M": 119.38, "density": 1.489},
+    "四氢呋喃": {"M": 72.11, "density": 0.889},
+    "二甲基亚砜": {"M": 78.13, "density": 1.100},
+    "N,N-二甲基甲酰胺": {"M": 73.09, "density": 0.944},
+    "乙腈": {"M": 41.05, "density": 0.786},
+    "正己烷": {"M": 86.18, "density": 0.659},
+    "环己烷": {"M": 84.16, "density": 0.779},
+    "苯": {"M": 78.11, "density": 0.876},
+    "乙二醇": {"M": 62.07, "density": 1.113},
+    "甘油": {"M": 92.09, "density": 1.261}
+}
+
+# 侧边栏 - 转换模式选择
+st.sidebar.header("转换模式")
+conversion_mode = st.sidebar.radio(
+    "选择转换方向:",
+    ["摩尔分数 → 体积分数", "体积分数 → 摩尔分数"]
+)
+
+# 溶剂选择
+st.sidebar.header("溶剂选择")
+st.sidebar.write("选择两种溶剂或自定义参数:")
+
+# 溶剂A选择
+solvent_a_name = st.sidebar.selectbox("溶剂A:", list(SOLVENTS_DB.keys()) + ["自定义"])
+
+if solvent_a_name == "自定义":
+    col1, col2 = st.sidebar.columns(2)
+    with col1:
+        M_a = st.number_input("摩尔质量A (g/mol):", value=18.02, min_value=0.1, step=0.01)
+    with col2:
+        rho_a = st.number_input("密度A (g/cm³):", value=1.000, min_value=0.1, step=0.001)
+else:
+    M_a = SOLVENTS_DB[solvent_a_name]["M"]
+    rho_a = SOLVENTS_DB[solvent_a_name]["density"]
+    st.sidebar.write(f"摩尔质量: {M_a} g/mol")
+    st.sidebar.write(f"密度: {rho_a} g/cm³")
+
+# 溶剂B选择
+solvent_b_name = st.sidebar.selectbox("溶剂B:", list(SOLVENTS_DB.keys()) + ["自定义"])
+
+if solvent_b_name == "自定义":
+    col1, col2 = st.sidebar.columns(2)
+    with col1:
+        M_b = st.number_input("摩尔质量B (g/mol):", value=46.07, min_value=0.1, step=0.01)
+    with col2:
+        rho_b = st.number_input("密度B (g/cm³):", value=0.789, min_value=0.1, step=0.001)
+else:
+    M_b = SOLVENTS_DB[solvent_b_name]["M"]
+    rho_b = SOLVENTS_DB[solvent_b_name]["density"]
+    st.sidebar.write(f"摩尔质量: {M_b} g/mol")
+    st.sidebar.write(f"密度: {rho_b} g/cm³")
+
+# 主界面内容
+col1, col2 = st.columns(2)
+
+if conversion_mode == "摩尔分数 → 体积分数":
+    with col1:
+        st.header("输入摩尔分数")
+        x_a = st.slider(
+            f"{solvent_a_name}的摩尔分数 (x_A):",
+            min_value=0.0,
+            max_value=1.0,
+            value=0.5,
+            step=0.01
+        )
+        x_b = 1.0 - x_a
+        st.write(f"{solvent_b_name}的摩尔分数 (x_B): {x_b:.3f}")
+        
+        # 计算体积分数
+        # V_A/V_total = (x_A * M_A / rho_A) / (x_A * M_A / rho_A + x_B * M_B / rho_B)
+        V_ratio_a = x_a * M_a / rho_a
+        V_ratio_b = x_b * M_b / rho_b
+        V_total = V_ratio_a + V_ratio_b
+        
+        if V_total > 0:
+            phi_a = V_ratio_a / V_total
+            phi_b = V_ratio_b / V_total
+        else:
+            phi_a = phi_b = 0
+        
+    with col2:
+        st.header("计算结果 - 体积分数")
+        st.metric(f"{solvent_a_name}的体积分数 (φ_A)", f"{phi_a:.4f}")
+        st.metric(f"{solvent_b_name}的体积分数 (φ_B)", f"{phi_b:.4f}")
+        
+        # 验证
+        st.write(f"验证: φ_A + φ_B = {phi_a + phi_b:.4f}")
+
+else:  # 体积分数 → 摩尔分数
+    with col1:
+        st.header("输入体积分数")
+        phi_a = st.slider(
+            f"{solvent_a_name}的体积分数 (φ_A):",
+            min_value=0.0,
+            max_value=1.0,
+            value=0.5,
+            step=0.01
+        )
+        phi_b = 1.0 - phi_a
+        st.write(f"{solvent_b_name}的体积分数 (φ_B): {phi_b:.3f}")
+        
+        # 计算摩尔分数
+        # x_A = (phi_A * rho_A / M_A) / (phi_A * rho_A / M_A + phi_B * rho_B / M_B)
+        n_ratio_a = phi_a * rho_a / M_a
+        n_ratio_b = phi_b * rho_b / M_b
+        n_total = n_ratio_a + n_ratio_b
+        
+        if n_total > 0:
+            x_a = n_ratio_a / n_total
+            x_b = n_ratio_b / n_total
+        else:
+            x_a = x_b = 0
+        
+    with col2:
+        st.header("计算结果 - 摩尔分数")
+        st.metric(f"{solvent_a_name}的摩尔分数 (x_A)", f"{x_a:.4f}")
+        st.metric(f"{solvent_b_name}的摩尔分数 (x_B)", f"{x_b:.4f}")
+        
+        # 验证
+        st.write(f"验证: x_A + x_B = {x_a + x_b:.4f}")
+
+# 详细信息展示
+st.markdown("---")
+st.header("详细信息")
+
+col1, col2, col3 = st.columns(3)
+
+with col1:
+    st.subheader("溶剂参数")
+    df_params = pd.DataFrame({
+        "溶剂": [solvent_a_name, solvent_b_name],
+        "摩尔质量 (g/mol)": [M_a, M_b],
+        "密度 (g/cm³)": [rho_a, rho_b]
+    })
+    st.dataframe(df_params)
+
+with col2:
+    if conversion_mode == "摩尔分数 → 体积分数":
+        st.subheader("摩尔分数")
+        df_mole = pd.DataFrame({
+            "溶剂": [solvent_a_name, solvent_b_name],
+            "摩尔分数": [x_a, x_b]
+        })
+        st.dataframe(df_mole)
+    else:
+        st.subheader("体积分数")
+        df_vol = pd.DataFrame({
+            "溶剂": [solvent_a_name, solvent_b_name],
+            "体积分数": [phi_a, phi_b]
+        })
+        st.dataframe(df_vol)
+
+with col3:
+    if conversion_mode == "摩尔分数 → 体积分数":
+        st.subheader("体积分数")
+        df_vol_result = pd.DataFrame({
+            "溶剂": [solvent_a_name, solvent_b_name],
+            "体积分数": [phi_a, phi_b]
+        })
+        st.dataframe(df_vol_result)
+    else:
+        st.subheader("摩尔分数")
+        df_mole_result = pd.DataFrame({
+            "溶剂": [solvent_a_name, solvent_b_name],
+            "摩尔分数": [x_a, x_b]
+        })
+        st.dataframe(df_mole_result)
+
+# 公式说明
+st.markdown("---")
+st.header("计算公式")
+
+if conversion_mode == "摩尔分数 → 体积分数":
+    st.markdown("""
+    **摩尔分数转换为体积分数:**
+    
+    $$\\phi_A = \\frac{x_A \\cdot M_A / \\rho_A}{x_A \\cdot M_A / \\rho_A + x_B \\cdot M_B / \\rho_B}$$
+    
+    $$\\phi_B = \\frac{x_B \\cdot M_B / \\rho_B}{x_A \\cdot M_A / \\rho_A + x_B \\cdot M_B / \\rho_B}$$
+    
+    其中:
+    - $x_A, x_B$: 摩尔分数
+    - $\\phi_A, \\phi_B$: 体积分数
+    - $M_A, M_B$: 摩尔质量 (g/mol)
+    - $\\rho_A, \\rho_B$: 密度 (g/cm³)
+    """)
+else:
+    st.markdown("""
+    **体积分数转换为摩尔分数:**
+    
+    $$x_A = \\frac{\\phi_A \\cdot \\rho_A / M_A}{\\phi_A \\cdot \\rho_A / M_A + \\phi_B \\cdot \\rho_B / M_B}$$
+    
+    $$x_B = \\frac{\\phi_B \\cdot \\rho_B / M_B}{\\phi_A \\cdot \\rho_A / M_A + \\phi_B \\cdot \\rho_B / M_B}$$
+    
+    其中:
+    - $\\phi_A, \\phi_B$: 体积分数
+    - $x_A, x_B$: 摩尔分数
+    - $M_A, M_B$: 摩尔质量 (g/mol)
+    - $\\rho_A, \\rho_B$: 密度 (g/cm³)
+    """)
+
+# 使用说明
+st.markdown("---")
+st.header("使用说明")
+st.markdown("""
+1. **选择转换模式**: 在侧边栏选择转换方向
+2. **选择溶剂**: 从预设的常见溶剂中选择，或选择"自定义"输入参数
+3. **输入数值**: 使用滑块调整摩尔分数或体积分数
+4. **查看结果**: 右侧显示转换结果和详细信息
 
-"""
-# Welcome to Streamlit!
-
-Edit `/streamlit_app.py` to customize this app to your heart's desire :heart:.
-If you have any questions, checkout our [documentation](https://docs.streamlit.io) and [community
-forums](https://discuss.streamlit.io).
-
-In the meantime, below is an example of what you can do with just a few lines of code:
-"""
-
-num_points = st.slider("Number of points in spiral", 1, 10000, 1100)
-num_turns = st.slider("Number of turns in spiral", 1, 300, 31)
-
-indices = np.linspace(0, 1, num_points)
-theta = 2 * np.pi * num_turns * indices
-radius = indices
-
-x = radius * np.cos(theta)
-y = radius * np.sin(theta)
-
-df = pd.DataFrame({
-    "x": x,
-    "y": y,
-    "idx": indices,
-    "rand": np.random.randn(num_points),
-})
-
-st.altair_chart(alt.Chart(df, height=700, width=700)
-    .mark_point(filled=True)
-    .encode(
-        x=alt.X("x", axis=None),
-        y=alt.Y("y", axis=None),
-        color=alt.Color("idx", legend=None, scale=alt.Scale()),
-        size=alt.Size("rand", legend=None, scale=alt.Scale(range=[1, 150])),
-    ))
+**注意**: 本计算假设理想混合，实际情况可能存在偏差。
+""")